(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

C30H33ClF5N3O3 — CID 159544854

IUPAC(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
SMILESO=C(c1ccc(N2CCC(CC3CCN(C(=O)[C@@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CC(F)(F)C1
InChIInChI=1S/C30H33ClF5N3O3/c31-25-17-23(6-7-24(25)26(40)39-18-28(32,33)19-39)37-12-8-20(9-13-37)16-21-10-14-38(15-11-21)27(41)29(42,30(34,35)36)22-4-2-1-3-5-22/h1-7,17,20-21,42H,8-16,18-19H2/t29-/m0/s1
InChIKeyNBBCMBFWVLVJOE-LJAQVGFWSA-N
MW614.06 g/mol
LogP5.73
Rot. Bonds6

About (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one

(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (PubChem CID 159544854) has the molecular formula C30H33ClF5N3O3 and a molecular weight of 614.06 g/mol. Its IUPAC name is (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
PubChem CID159544854
Molecular FormulaC30H33ClF5N3O3
Molecular Weight614.06 g/mol
Exact Mass613.21
IUPAC Name(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
SMILESO=C(c1ccc(N2CCC(CC3CCN(C(=O)[C@@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CC(F)(F)C1
InChIInChI=1S/C30H33ClF5N3O3/c31-25-17-23(6-7-24(25)26(40)39-18-28(32,33)19-39)37-12-8-20(9-13-37)16-21-10-14-38(15-11-21)27(41)29(42,30(34,35)36)22-4-2-1-3-5-22/h1-7,17,20-21,42H,8-16,18-19H2/t29-/m0/s1
InChIKeyNBBCMBFWVLVJOE-LJAQVGFWSA-N
XLogP5.73
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one with MolForge

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Related Compounds

(2R)-1-[4-[[1-[4-(azetidine-1-carbonyl)-3-chlorophenyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 145323064
2-chloro-N-cyclopropyl-N-methyl-4-[4-[[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355545
1-[4-[1-[3-chloro-4-(3-hydroxypyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 135360514
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
2-chloro-4-[4-[[1-[2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355178
2-chloro-N-methyl-4-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129197403
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
(2R)-1-[4-[1-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperidin-1-yl]-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutan-1-one
CID 129146110
2-chloro-N,N-dimethyl-4-[4-[[4-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129197433
2-chloro-N-methyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-(3-propan-2-yloxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355434
tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 155072670
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one (CID 159544854) is (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is O=C(c1ccc(N2CCC(CC3CCN(C(=O)[C@@](O)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl)N1CC(F)(F)C1.
What is the InChIKey of (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
The InChIKey is NBBCMBFWVLVJOE-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H33ClF5N3O3/c31-25-17-23(6-7-24(25)26(40)39-18-28(32,33)19-39)37-12-8-20(9-13-37)16-21-10-14-38(15-11-21)27(41)29(42,30(34,35)36)22-4-2-1-3-5-22/h1-7,17,20-21,42H,8-16,18-19H2/t29-/m0/s1.
What are the key properties of (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one?
(2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one has a molecular weight of 614.06 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[1-[3-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenyl]piperidin-4-yl]methyl]piperidin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one is sourced from PubChem (CID 159544854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).