[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone

C30H34Cl2F2N4O — CID 54769303

IUPAC[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
SMILESCc1cc(C2CCN(C(=O)[C@@H]3CC(C)(N(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C30H34Cl2F2N4O/c1-18-13-28(38(35-18)21-6-8-25(31)26(32)15-21)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-5-20(33)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24-,30?/m1/s1
InChIKeyXMOICBGWKUUJPT-JGTWLXFQSA-N
MW575.53 g/mol
LogP6.99
Rot. Bonds5

About [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone

[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone (PubChem CID 54769303) has the molecular formula C30H34Cl2F2N4O and a molecular weight of 575.53 g/mol. Its IUPAC name is [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone.

Molecular Properties

Compound Name[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
PubChem CID54769303
Molecular FormulaC30H34Cl2F2N4O
Molecular Weight575.53 g/mol
Exact Mass574.21
IUPAC Name[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
SMILESCc1cc(C2CCN(C(=O)[C@@H]3CC(C)(N(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C30H34Cl2F2N4O/c1-18-13-28(38(35-18)21-6-8-25(31)26(32)15-21)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-5-20(33)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24-,30?/m1/s1
InChIKeyXMOICBGWKUUJPT-JGTWLXFQSA-N
XLogP6.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2R,4S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone
CID 72837058
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70685575
[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone
CID 70692197
[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-2-yl] 2,2,2-trifluoroacetate
CID 140609254
1-[4-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 130387978
[(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 140609248
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
N-(2-chlorophenyl)-4-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 73349213
N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 70896897
N-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 69245251
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
CID 123169916
CID 123169916

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
The IUPAC name of [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone (CID 54769303) is [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone.
What is the SMILES notation for [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
The canonical SMILES for [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone is Cc1cc(C2CCN(C(=O)[C@@H]3CC(C)(N(C)C)C[C@@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
The InChIKey is XMOICBGWKUUJPT-JGTWLXFQSA-N. The full InChI is InChI=1S/C30H34Cl2F2N4O/c1-18-13-28(38(35-18)21-6-8-25(31)26(32)15-21)19-9-11-37(12-10-19)29(39)24-17-30(2,36(3)4)16-23(24)22-7-5-20(33)14-27(22)34/h5-8,13-15,19,23-24H,9-12,16-17H2,1-4H3/t23-,24-,30?/m1/s1.
What are the key properties of [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone?
[4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone has a molecular weight of 575.53 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]-[(1R,2S)-2-(2,4-difluorophenyl)-4-(dimethylamino)-4-methylcyclopentyl]methanone is sourced from PubChem (CID 54769303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).