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

C24H33FN2O — CID 158287099

IUPACN-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide
SMILESCc1ccc(C2=CN=C([C@@H](NC(=O)C3CCC(C)(F)CC3)C(C)(C)C)C2)cc1
InChIInChI=1S/C24H33FN2O/c1-16-6-8-17(9-7-16)19-14-20(26-15-19)21(23(2,3)4)27-22(28)18-10-12-24(5,25)13-11-18/h6-9,15,18,21H,10-14H2,1-5H3,(H,27,28)/t18?,21-,24?/m1/s1
InChIKeyKAHNIFCMSVSVMF-RUPGZQMFSA-N
MW384.54 g/mol
LogP5.63
Rot. Bonds4

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

N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide (PubChem CID 158287099) has the molecular formula C24H33FN2O and a molecular weight of 384.54 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide
PubChem CID158287099
Molecular FormulaC24H33FN2O
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC NameN-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide
SMILESCc1ccc(C2=CN=C([C@@H](NC(=O)C3CCC(C)(F)CC3)C(C)(C)C)C2)cc1
InChIInChI=1S/C24H33FN2O/c1-16-6-8-17(9-7-16)19-14-20(26-15-19)21(23(2,3)4)27-22(28)18-10-12-24(5,25)13-11-18/h6-9,15,18,21H,10-14H2,1-5H3,(H,27,28)/t18?,21-,24?/m1/s1
InChIKeyKAHNIFCMSVSVMF-RUPGZQMFSA-N
XLogP5.63
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-2,2-dimethyl-N-[1-(4-methyl-4H-pyrazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 145969759
N-cyclohexyl-4,4-difluoro-2-methyl-2-(4-methylphenyl)butanamide
CID 102503438
N-[1-(4-fluorophenyl)propan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),7-diene-7-carboxamide
CID 67061060
N-[[(1R)-3,3-dimethyl-2-methylidenecyclohexyl]methyl]-3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazole-5-carboxamide
CID 89199855
2-amino-3-[3-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide
CID 90684896
2-amino-3-[2-(2-fluoropropan-2-yl)phenyl]-N-[3-imino-1-(4-phenylphenyl)butan-2-yl]propanamide
CID 90738442
2-ethanimidoyl-N-[2-(3-fluorophenyl)ethyl]-5-methylhexanamide
CID 91289145
N-[2-(3-fluorophenyl)ethyl]-2-iminocyclohexane-1-carboxamide
CID 91529760
2-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-2H-cyclopenta[c]pyridin-7-yl]-N-methyl-N-propan-2-ylacetamide
CID 118024479
(1R,7R)-7-(2-fluoroethyl)-N-(4-iminocyclohexyl)-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 137435860
N-[2-(dimethylamino)ethyl]-2-ethyl-2-[(2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]butanamide
CID 138716384
N-cyclopropyl-2-ethyl-2-[(2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]butanamide
CID 138716390

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide (CID 158287099) is N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide is Cc1ccc(C2=CN=C([C@@H](NC(=O)C3CCC(C)(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-fluoro-4-methylcyclohexane-1-carboxamide?
The InChIKey is KAHNIFCMSVSVMF-RUPGZQMFSA-N. The full InChI is InChI=1S/C24H33FN2O/c1-16-6-8-17(9-7-16)19-14-20(26-15-19)21(23(2,3)4)27-22(28)18-10-12-24(5,25)13-11-18/h6-9,15,18,21H,10-14H2,1-5H3,(H,27,28)/t18?,21-,24?/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide?
N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4-fluoro-4-methylcyclohexane-1-carboxamide has a molecular weight of 384.54 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 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-fluoro-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 158287099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).