1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one

C37H49ClF2N2O2 — CID 171633260

IUPAC1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one
SMILESCC(C)(C)CCC1CC[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3C(C)(C)C(=O)N3CCC3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C37H49ClF2N2O2/c1-36(2,3)16-13-24-7-10-30(31(21-24)29-12-9-27(39)23-33(29)40)34(43)41-19-14-25(15-20-41)28-11-8-26(38)22-32(28)37(4,5)35(44)42-17-6-18-42/h8-9,11-12,22-25,30-31H,6-7,10,13-21H2,1-5H3/t24?,30-,31+/m1/s1
InChIKeyDEQLCHQLCHCOFW-MRJHNURISA-N
MW627.26 g/mol
LogP8.86
Rot. Bonds7

About 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one

1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one (PubChem CID 171633260) has the molecular formula C37H49ClF2N2O2 and a molecular weight of 627.26 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one
PubChem CID171633260
Molecular FormulaC37H49ClF2N2O2
Molecular Weight627.26 g/mol
Exact Mass626.35
IUPAC Name1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one
SMILESCC(C)(C)CCC1CC[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3C(C)(C)C(=O)N3CCC3)CC2)[C@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C37H49ClF2N2O2/c1-36(2,3)16-13-24-7-10-30(31(21-24)29-12-9-27(39)23-33(29)40)34(43)41-19-14-25(15-20-41)28-11-8-26(38)22-32(28)37(4,5)35(44)42-17-6-18-42/h8-9,11-12,22-25,30-31H,6-7,10,13-21H2,1-5H3/t24?,30-,31+/m1/s1
InChIKeyDEQLCHQLCHCOFW-MRJHNURISA-N
XLogP8.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.26
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
CID 10188200
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone
CID 119663551
N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 70896897
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 142992963
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 10304348
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
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2,4-difluorophenyl)cyclopropyl]methanone;hydrochloride
CID 120659754
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558
[2-(2,5-difluorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 119401469
[4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone
CID 70966096

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one (CID 171633260) is 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one is CC(C)(C)CCC1CC[C@@H](C(=O)N2CCC(c3ccc(Cl)cc3C(C)(C)C(=O)N3CCC3)CC2)[C@H](c2ccc(F)cc2F)C1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one?
The InChIKey is DEQLCHQLCHCOFW-MRJHNURISA-N. The full InChI is InChI=1S/C37H49ClF2N2O2/c1-36(2,3)16-13-24-7-10-30(31(21-24)29-12-9-27(39)23-33(29)40)34(43)41-19-14-25(15-20-41)28-11-8-26(38)22-32(28)37(4,5)35(44)42-17-6-18-42/h8-9,11-12,22-25,30-31H,6-7,10,13-21H2,1-5H3/t24?,30-,31+/m1/s1.
What are the key properties of 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one?
1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one has a molecular weight of 627.26 g/mol, XLogP of 8.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 171633260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).