N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide

C24H32F2N2O — CID 158287100

IUPACN-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCc1ccc(C2=CN=C([C@@H](N(C)C(=O)C3CCC(F)(F)CC3)C(C)(C)C)C2)cc1
InChIInChI=1S/C24H32F2N2O/c1-16-6-8-17(9-7-16)19-14-20(27-15-19)21(23(2,3)4)28(5)22(29)18-10-12-24(25,26)13-11-18/h6-9,15,18,21H,10-14H2,1-5H3/t21-/m1/s1
InChIKeyZFSRFXFQSCCASB-OAQYLSRUSA-N
MW402.53 g/mol
LogP5.88
Rot. Bonds4

About N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide

N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (PubChem CID 158287100) has the molecular formula C24H32F2N2O and a molecular weight of 402.53 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
PubChem CID158287100
Molecular FormulaC24H32F2N2O
Molecular Weight402.53 g/mol
Exact Mass402.25
IUPAC NameN-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
SMILESCc1ccc(C2=CN=C([C@@H](N(C)C(=O)C3CCC(F)(F)CC3)C(C)(C)C)C2)cc1
InChIInChI=1S/C24H32F2N2O/c1-16-6-8-17(9-7-16)19-14-20(27-15-19)21(23(2,3)4)28(5)22(29)18-10-12-24(25,26)13-11-18/h6-9,15,18,21H,10-14H2,1-5H3/t21-/m1/s1
InChIKeyZFSRFXFQSCCASB-OAQYLSRUSA-N
XLogP5.88
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 11515351
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CID 18353095
1-Ethyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-one
CID 44477235
N-methyl-3-phenyl-N-propyl-3-[4-(trifluoromethyl)phenyl]octadeca-6,9,12-trienamide
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CID 68305261
1-[(1S,2R)-2-methylcyclohexyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 68469443
1-[(1R,2S)-2-methylcyclohexyl]-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 68469444
1-(2-Methylcyclohexyl)-3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
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8-Tert-butyl-4-[1-(4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 90741246
2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide
CID 118024479
5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide
CID 123754064

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide (CID 158287100) is N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is Cc1ccc(C2=CN=C([C@@H](N(C)C(=O)C3CCC(F)(F)CC3)C(C)(C)C)C2)cc1.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
The InChIKey is ZFSRFXFQSCCASB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H32F2N2O/c1-16-6-8-17(9-7-16)19-14-20(27-15-19)21(23(2,3)4)28(5)22(29)18-10-12-24(25,26)13-11-18/h6-9,15,18,21H,10-14H2,1-5H3/t21-/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide?
N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide has a molecular weight of 402.53 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 158287100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).