4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C28H34F3N7O3 — CID 23550051

IUPAC4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H34F3N7O3/c1-27(2,3)19-9-12-21(13-10-19)38(26(40)32-20-11-14-23(41-4)22(15-20)28(29,30)31)16-17-5-7-18(8-6-17)24(39)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyDQOAAMWMCSPEDE-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.12
Rot. Bonds7

About 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23550051) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23550051
Molecular FormulaC28H34F3N7O3
Molecular Weight573.62 g/mol
Exact Mass573.27
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCOc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C28H34F3N7O3/c1-27(2,3)19-9-12-21(13-10-19)38(26(40)32-20-11-14-23(41-4)22(15-20)28(29,30)31)16-17-5-7-18(8-6-17)24(39)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyDQOAAMWMCSPEDE-UHFFFAOYSA-N
XLogP6.12
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;methane
CID 157065269
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549808
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027269
4-[[(4-tert-butylcyclohexyl)-[4-(trifluoromethoxy)benzoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502204
4-[[[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123093
N-(4-tert-butylcyclohexyl)-5-sulfanyl-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide;methane
CID 160582992
4-[[(4-tert-butylcyclohexyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550059
4-[[N-[[3-benzylsulfinyl-4-(trifluoromethoxy)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[(4-tert-butylcyclohexyl)-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[4-(cyclohexen-1-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 162017134
4-[[(4-tert-butylcyclohexyl)-[2-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]acetyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 163601745
4-[[(4-tert-butylcyclohexyl)-[3-(2,6-dichlorophenyl)prop-2-enoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 68910432

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23550051) is 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is COc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C2CCC(C(C)(C)C)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is DQOAAMWMCSPEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c1-27(2,3)19-9-12-21(13-10-19)38(26(40)32-20-11-14-23(41-4)22(15-20)28(29,30)31)16-17-5-7-18(8-6-17)24(39)33-25-34-36-37-35-25/h5-8,11,14-15,19,21H,9-10,12-13,16H2,1-4H3,(H,32,40)(H2,33,34,35,36,37,39).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 573.62 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23550051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).