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

C26H27F3N2O2 — CID 142279659

IUPAC2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]cc(-c2ccccc2OC(F)(F)F)c1C(=O)NCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H27F3N2O2/c1-17-24(22(16-30-17)21-9-5-6-10-23(21)33-26(27,28)29)25(32)31-15-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-10,16,18,20,30H,11-15H2,1H3,(H,31,32)
InChIKeyCFDRRQCRABBTQK-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.59
Rot. Bonds6

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

2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 142279659) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID142279659
Molecular FormulaC26H27F3N2O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC Name2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1[nH]cc(-c2ccccc2OC(F)(F)F)c1C(=O)NCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H27F3N2O2/c1-17-24(22(16-30-17)21-9-5-6-10-23(21)33-26(27,28)29)25(32)31-15-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-10,16,18,20,30H,11-15H2,1H3,(H,31,32)
InChIKeyCFDRRQCRABBTQK-UHFFFAOYSA-N
XLogP6.59
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 142279659) is 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is Cc1[nH]cc(-c2ccccc2OC(F)(F)F)c1C(=O)NCC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is CFDRRQCRABBTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c1-17-24(22(16-30-17)21-9-5-6-10-23(21)33-26(27,28)29)25(32)31-15-18-11-13-20(14-12-18)19-7-3-2-4-8-19/h2-10,16,18,20,30H,11-15H2,1H3,(H,31,32).
What are the key properties of 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 456.51 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-phenylcyclohexyl)methyl]-4-[2-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142279659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).