9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide

C27H29F3N2O2 — CID 25214249

IUPAC9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide
SMILESCC(C)(C)c1ccc(C2c3cccn3CCCC2C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H29F3N2O2/c1-26(2,3)19-10-8-18(9-11-19)24-22(6-4-16-32-17-5-7-23(24)32)25(33)31-20-12-14-21(15-13-20)34-27(28,29)30/h5,7-15,17,22,24H,4,6,16H2,1-3H3,(H,31,33)
InChIKeyBIOQUWHXFBNXDA-UHFFFAOYSA-N
MW470.54 g/mol
LogP6.86
Rot. Bonds4

About 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide

9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide (PubChem CID 25214249) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide
PubChem CID25214249
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide
SMILESCC(C)(C)c1ccc(C2c3cccn3CCCC2C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H29F3N2O2/c1-26(2,3)19-10-8-18(9-11-19)24-22(6-4-16-32-17-5-7-23(24)32)25(33)31-20-12-14-21(15-13-20)34-27(28,29)30/h5,7-15,17,22,24H,4,6,16H2,1-3H3,(H,31,33)
InChIKeyBIOQUWHXFBNXDA-UHFFFAOYSA-N
XLogP6.86
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide with MolForge

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Related Compounds

8-(4-tert-butylphenyl)-N-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroindolizine-7-carboxamide
CID 25214251
2-amino-N-[4-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 64818115
(1R)-N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670302
(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 93115188
N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994519
1-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
CID 25215730
N-(4-tert-butylphenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994443
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
1-(2-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 123293205
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
N-(4-tert-butylphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994589

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide?
The IUPAC name of 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide (CID 25214249) is 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide.
What is the SMILES notation for 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide?
The canonical SMILES for 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide is CC(C)(C)c1ccc(C2c3cccn3CCCC2C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide?
The InChIKey is BIOQUWHXFBNXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-26(2,3)19-10-8-18(9-11-19)24-22(6-4-16-32-17-5-7-23(24)32)25(33)31-20-12-14-21(15-13-20)34-27(28,29)30/h5,7-15,17,22,24H,4,6,16H2,1-3H3,(H,31,33).
What are the key properties of 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide?
9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-N-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-8-carboxamide is sourced from PubChem (CID 25214249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).