[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone

C27H26ClNO2 — CID 87729558

IUPAC[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone
SMILESCc1c(Cl)cccc1C1[C@@H](C(=O)c2ccccc2)CN(C)C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H26ClNO2/c1-18-21(14-9-15-24(18)28)25-22(26(30)19-10-5-3-6-11-19)16-29(2)17-23(25)27(31)20-12-7-4-8-13-20/h3-15,22-23,25H,16-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyAOGPKRLRTRHSKS-GOTSBHOMSA-N
MW431.96 g/mol
LogP5.68
Rot. Bonds5

About [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone

[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone (PubChem CID 87729558) has the molecular formula C27H26ClNO2 and a molecular weight of 431.96 g/mol. Its IUPAC name is [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone
PubChem CID87729558
Molecular FormulaC27H26ClNO2
Molecular Weight431.96 g/mol
Exact Mass431.17
IUPAC Name[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone
SMILESCc1c(Cl)cccc1C1[C@@H](C(=O)c2ccccc2)CN(C)C[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C27H26ClNO2/c1-18-21(14-9-15-24(18)28)25-22(26(30)19-10-5-3-6-11-19)16-29(2)17-23(25)27(31)20-12-7-4-8-13-20/h3-15,22-23,25H,16-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyAOGPKRLRTRHSKS-GOTSBHOMSA-N
XLogP5.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibenzoyl-4-(3-chloro-2-methylphenyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 16725650
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
CID 69186607
1-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]propan-1-one
CID 16725440
[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
CID 173119869
[(3R,4S)-4-(4-chlorobenzoyl)-1-methylpyrrolidin-3-yl]-(4-chlorophenyl)methanone
CID 1484785
[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-phenylmethanone
CID 16725568
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
CID 91438600
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
CID 16725625
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 1481126

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone (CID 87729558) is [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone is Cc1c(Cl)cccc1C1[C@@H](C(=O)c2ccccc2)CN(C)C[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone?
The InChIKey is AOGPKRLRTRHSKS-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H26ClNO2/c1-18-21(14-9-15-24(18)28)25-22(26(30)19-10-5-3-6-11-19)16-29(2)17-23(25)27(31)20-12-7-4-8-13-20/h3-15,22-23,25H,16-17H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone?
[(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone has a molecular weight of 431.96 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-benzoyl-4-(3-chloro-2-methylphenyl)-1-methylpiperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 87729558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).