N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide

C104H132F3N9O10S3 — CID 159688212

IUPACN-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCCn1nc(C(F)(F)F)c(NC(=O)c2cc3c(cc2OC)CCCCC3)c1C.COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cc1)CCCCC2.COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)s1)CCCCC2.COc1cc2c(cc1C(=O)Nc1cnc(C(C)(C)C)s1)CCCCC2.COc1cc2c(cc1C(=O)Nc1ncc(C(C)(C)C)s1)CCCCC2
InChIInChI=1S/C23H29NO2.C21H27NO2S.C20H24F3N3O2.2C20H26N2O2S/c1-23(2,3)18-10-12-19(13-11-18)24-22(25)20-14-16-8-6-5-7-9-17(16)15-21(20)26-4;1-21(2,3)18-10-11-19(25-18)22-20(23)16-12-14-8-6-5-7-9-15(14)13-17(16)24-4;1-4-26-12(2)17(18(25-26)20(21,22)23)24-19(27)15-10-13-8-6-5-7-9-14(13)11-16(15)28-3;1-20(2,3)19-21-12-17(25-19)22-18(23)15-10-13-8-6-5-7-9-14(13)11-16(15)24-4;1-20(2,3)17-12-21-19(25-17)22-18(23)15-10-13-8-6-5-7-9-14(13)11-16(15)24-4/h10-15H,5-9H2,1-4H3,(H,24,25);10-13H,5-9H2,1-4H3,(H,22,23);10-11H,4-9H2,1-3H3,(H,24,27);10-12H,5-9H2,1-4H3,(H,22,23);10-12H,5-9H2,1-4H3,(H,21,22,23)
InChIKeyMWBNNFPFBGQFFT-UHFFFAOYSA-N
MW1821.45 g/mol
LogP25.79
Rot. Bonds16

About N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide

N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (PubChem CID 159688212) has the molecular formula C104H132F3N9O10S3 and a molecular weight of 1821.45 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
PubChem CID159688212
Molecular FormulaC104H132F3N9O10S3
Molecular Weight1821.45 g/mol
Exact Mass1819.92
IUPAC NameN-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
SMILESCCn1nc(C(F)(F)F)c(NC(=O)c2cc3c(cc2OC)CCCCC3)c1C.COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cc1)CCCCC2.COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)s1)CCCCC2.COc1cc2c(cc1C(=O)Nc1cnc(C(C)(C)C)s1)CCCCC2.COc1cc2c(cc1C(=O)Nc1ncc(C(C)(C)C)s1)CCCCC2
InChIInChI=1S/C23H29NO2.C21H27NO2S.C20H24F3N3O2.2C20H26N2O2S/c1-23(2,3)18-10-12-19(13-11-18)24-22(25)20-14-16-8-6-5-7-9-17(16)15-21(20)26-4;1-21(2,3)18-10-11-19(25-18)22-20(23)16-12-14-8-6-5-7-9-15(14)13-17(16)24-4;1-4-26-12(2)17(18(25-26)20(21,22)23)24-19(27)15-10-13-8-6-5-7-9-14(13)11-16(15)28-3;1-20(2,3)19-21-12-17(25-19)22-18(23)15-10-13-8-6-5-7-9-14(13)11-16(15)24-4;1-20(2,3)17-12-21-19(25-17)22-18(23)15-10-13-8-6-5-7-9-14(13)11-16(15)24-4/h10-15H,5-9H2,1-4H3,(H,24,25);10-13H,5-9H2,1-4H3,(H,22,23);10-11H,4-9H2,1-3H3,(H,24,27);10-12H,5-9H2,1-4H3,(H,22,23);10-12H,5-9H2,1-4H3,(H,21,22,23)
InChIKeyMWBNNFPFBGQFFT-UHFFFAOYSA-N
XLogP25.79
TPSA235.25 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001821.45
LogP ≤ 525.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide with MolForge

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Related Compounds

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(3,3-dimethylbutyl)-4-methyl-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide;N-[3-(3,3-dimethylbutyl)-4-methyl-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 157074548
N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[(4-tert-butylphenyl)methyl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-2-pyridinyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(1-ethyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
CID 159995701
N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[(4-tert-butylphenyl)methyl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-2-pyridinyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
CID 161521794
N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[(4-tert-butylphenyl)methyl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-2-pyridinyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(1-ethyl-5-methylpyrazol-3-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide
CID 161599025

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide (CID 159688212) is N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is CCn1nc(C(F)(F)F)c(NC(=O)c2cc3c(cc2OC)CCCCC3)c1C.COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)cc1)CCCCC2.COc1cc2c(cc1C(=O)Nc1ccc(C(C)(C)C)s1)CCCCC2.COc1cc2c(cc1C(=O)Nc1cnc(C(C)(C)C)s1)CCCCC2.COc1cc2c(cc1C(=O)Nc1ncc(C(C)(C)C)s1)CCCCC2.
What is the InChIKey of N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
The InChIKey is MWBNNFPFBGQFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2.C21H27NO2S.C20H24F3N3O2.2C20H26N2O2S/c1-23(2,3)18-10-12-19(13-11-18)24-22(25)20-14-16-8-6-5-7-9-17(16)15-21(20)26-4;1-21(2,3)18-10-11-19(25-18)22-20(23)16-12-14-8-6-5-7-9-15(14)13-17(16)24-4;1-4-26-12(2)17(18(25-26)20(21,22)23)24-19(27)15-10-13-8-6-5-7-9-14(13)11-16(15)28-3;1-20(2,3)19-21-12-17(25-19)22-18(23)15-10-13-8-6-5-7-9-14(13)11-16(15)24-4;1-20(2,3)17-12-21-19(25-17)22-18(23)15-10-13-8-6-5-7-9-14(13)11-16(15)24-4/h10-15H,5-9H2,1-4H3,(H,24,25);10-13H,5-9H2,1-4H3,(H,22,23);10-11H,4-9H2,1-3H3,(H,24,27);10-12H,5-9H2,1-4H3,(H,22,23);10-12H,5-9H2,1-4H3,(H,21,22,23).
What are the key properties of N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide?
N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide has a molecular weight of 1821.45 g/mol, XLogP of 25.79, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(2-tert-butyl-1,3-thiazol-5-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butyl-1,3-thiazol-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-(5-tert-butylthiophen-2-yl)-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide;N-[1-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxamide is sourced from PubChem (CID 159688212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).