1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide

C21H25F3N2O2 — CID 35245114

IUPAC1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H25F3N2O2/c1-13-12-17(14(2)26(13)15-8-10-16(28-3)11-9-15)20(27)25-19-7-5-4-6-18(19)21(22,23)24/h8-12,18-19H,4-7H2,1-3H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyTUHXNOHOGKPZDW-RBUKOAKNSA-N
MW394.44 g/mol
LogP4.95
Rot. Bonds4

About 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide

1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide (PubChem CID 35245114) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide
PubChem CID35245114
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H25F3N2O2/c1-13-12-17(14(2)26(13)15-8-10-16(28-3)11-9-15)20(27)25-19-7-5-4-6-18(19)21(22,23)24/h8-12,18-19H,4-7H2,1-3H3,(H,25,27)/t18-,19+/m0/s1
InChIKeyTUHXNOHOGKPZDW-RBUKOAKNSA-N
XLogP4.95
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]acetamide
CID 36813059
N-(1-amino-2-cyclopropylpropan-2-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 119574777
2-fluoro-4-methyl-N-[2-(trifluoromethyl)cyclohexyl]benzamide
CID 79765205
2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119171465
5-chloro-2-methoxy-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]benzamide
CID 25497376
1-(4-methoxyphenyl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 55978323
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651021
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide
CID 24560064
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide (CID 35245114) is 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide is COc1ccc(-n2c(C)cc(C(=O)N[C@@H]3CCCC[C@@H]3C(F)(F)F)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide?
The InChIKey is TUHXNOHOGKPZDW-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-13-12-17(14(2)26(13)15-8-10-16(28-3)11-9-15)20(27)25-19-7-5-4-6-18(19)21(22,23)24/h8-12,18-19H,4-7H2,1-3H3,(H,25,27)/t18-,19+/m0/s1.
What are the key properties of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide?
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pyrrole-3-carboxamide is sourced from PubChem (CID 35245114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).