5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C27H29F3N2O2 — CID 142280066

IUPAC5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C)C2CCC(c3ccccc3)CC2)c(-c2ccccc2OC(F)(F)F)[nH]1
InChIInChI=1S/C27H29F3N2O2/c1-17-16-23(25(31-17)22-10-6-7-11-24(22)34-27(28,29)30)26(33)32-18(2)19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-11,16,18-19,21,31H,12-15H2,1-2H3,(H,32,33)/t18-,19?,21?/m1/s1
InChIKeyFLLFPDCEAHFQBQ-LWEYNCJUSA-N
MW470.54 g/mol
LogP6.98
Rot. Bonds6

About 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 142280066) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID142280066
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H](C)C2CCC(c3ccccc3)CC2)c(-c2ccccc2OC(F)(F)F)[nH]1
InChIInChI=1S/C27H29F3N2O2/c1-17-16-23(25(31-17)22-10-6-7-11-24(22)34-27(28,29)30)26(33)32-18(2)19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-11,16,18-19,21,31H,12-15H2,1-2H3,(H,32,33)/t18-,19?,21?/m1/s1
InChIKeyFLLFPDCEAHFQBQ-LWEYNCJUSA-N
XLogP6.98
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-N-[(1S)-1-(4-phenylcyclohexyl)ethyl]-1H-pyrrole-3-carboxamide
CID 142280088
N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]-5-methyl-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 142279952
4-piperidin-4-yl-N-propan-2-yl-2-(trifluoromethoxy)benzamide;hydrochloride
CID 166001167
2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 142279659
3-amino-N-(1-cyclopropylethyl)-4-(trifluoromethoxy)benzamide
CID 116628580
5-methyl-N-[2-[4-(2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 142280113
2-(1-cyclopropylethylcarbamoyl)benzoic acid
CID 43533392
2-fluoro-5-methyl-N-(1-piperidin-4-ylethyl)benzamide
CID 62515843
N-(3-methylbutan-2-yl)-2-(trifluoromethoxy)benzamide
CID 164554378
N-[(1R)-1-cyclopropylethyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 33045364
2-fluoro-N-(1-piperidin-4-ylethyl)benzamide
CID 43523234
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-2-phenylbenzamide
CID 121332507

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 142280066) is 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)N[C@H](C)C2CCC(c3ccccc3)CC2)c(-c2ccccc2OC(F)(F)F)[nH]1.
What is the InChIKey of 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is FLLFPDCEAHFQBQ-LWEYNCJUSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c1-17-16-23(25(31-17)22-10-6-7-11-24(22)34-27(28,29)30)26(33)32-18(2)19-12-14-21(15-13-19)20-8-4-3-5-9-20/h3-11,16,18-19,21,31H,12-15H2,1-2H3,(H,32,33)/t18-,19?,21?/m1/s1.
What are the key properties of 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1R)-1-(4-phenylcyclohexyl)ethyl]-2-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142280066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).