(3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide

C28H28Cl2N2O2 — CID 11562321

IUPAC(3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide
SMILESO=C([C@H]1CNC[C@@H](O)[C@@H]1c1cccc(-c2ccccc2)c1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C28H28Cl2N2O2/c29-24-11-5-10-21(27(24)30)17-32(22-12-13-22)28(34)23-15-31-16-25(33)26(23)20-9-4-8-19(14-20)18-6-2-1-3-7-18/h1-11,14,22-23,25-26,31,33H,12-13,15-17H2/t23-,25+,26+/m0/s1
InChIKeyBNOXNHDXXINJGC-SKBVVQJISA-N
MW495.45 g/mol
LogP5.52
Rot. Bonds6

About (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide

(3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide (PubChem CID 11562321) has the molecular formula C28H28Cl2N2O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide
PubChem CID11562321
Molecular FormulaC28H28Cl2N2O2
Molecular Weight495.45 g/mol
Exact Mass494.15
IUPAC Name(3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide
SMILESO=C([C@H]1CNC[C@@H](O)[C@@H]1c1cccc(-c2ccccc2)c1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C28H28Cl2N2O2/c29-24-11-5-10-21(27(24)30)17-32(22-12-13-22)28(34)23-15-31-16-25(33)26(23)20-9-4-8-19(14-20)18-6-2-1-3-7-18/h1-11,14,22-23,25-26,31,33H,12-13,15-17H2/t23-,25+,26+/m0/s1
InChIKeyBNOXNHDXXINJGC-SKBVVQJISA-N
XLogP5.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-methyl-4-(3-phenylphenyl)piperidine-3-carboxamide
CID 59375287
(3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide
CID 11847655
(3R,4S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-[3-[(3,5-dimethoxyphenyl)methoxy]phenyl]piperidine-3-carboxamide
CID 58005759
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3-ethyl-5-phenylphenyl)-1,2,3,6-tetrahydropyridine-5-carboxamide
CID 59177398
(3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide
CID 11611918
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]propanamide
CID 69301683
2-[(3S,4S,5R)-5-[cyclopropyl-[[3-methoxy-5-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-4-(3-phenylphenyl)piperidin-3-yl]oxyacetic acid
CID 11848056
ethyl 2-[3-[[cyclopropyl-[(3R,4S)-4-(3-phenylphenyl)piperidine-3-carbonyl]amino]methyl]indol-1-yl]acetate
CID 11555610
N-[(2,3-dichlorophenyl)methyl]-2-methyl-N-piperidin-4-ylpropanamide
CID 11587945
1-benzyl-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3-(methoxymethyl)-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxamide
CID 59177514
N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]pyridine-3-carboxamide
CID 154454654
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 63715633

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide (CID 11562321) is (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide is O=C([C@H]1CNC[C@@H](O)[C@@H]1c1cccc(-c2ccccc2)c1)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide?
The InChIKey is BNOXNHDXXINJGC-SKBVVQJISA-N. The full InChI is InChI=1S/C28H28Cl2N2O2/c29-24-11-5-10-21(27(24)30)17-32(22-12-13-22)28(34)23-15-31-16-25(33)26(23)20-9-4-8-19(14-20)18-6-2-1-3-7-18/h1-11,14,22-23,25-26,31,33H,12-13,15-17H2/t23-,25+,26+/m0/s1.
What are the key properties of (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide?
(3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide has a molecular weight of 495.45 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5-hydroxy-4-(3-phenylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 11562321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).