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

C31H36N2O2 — CID 11847655

IUPAC(3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(CN(C(=O)[C@H]2CNC[C@H](CO)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c1C
InChIInChI=1S/C31H36N2O2/c1-21-8-6-13-26(22(21)2)19-33(28-14-15-28)31(35)29-18-32-17-27(20-34)30(29)25-12-7-11-24(16-25)23-9-4-3-5-10-23/h3-13,16,27-30,32,34H,14-15,17-20H2,1-2H3/t27-,29+,30+/m1/s1
InChIKeyPMSKSZANXUFRHG-GGCFSWKVSA-N
MW468.64 g/mol
LogP5.07
Rot. Bonds7

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

(3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide (PubChem CID 11847655) has the molecular formula C31H36N2O2 and a molecular weight of 468.64 g/mol. Its IUPAC name is (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide
PubChem CID11847655
Molecular FormulaC31H36N2O2
Molecular Weight468.64 g/mol
Exact Mass468.28
IUPAC Name(3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(CN(C(=O)[C@H]2CNC[C@H](CO)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c1C
InChIInChI=1S/C31H36N2O2/c1-21-8-6-13-26(22(21)2)19-33(28-14-15-28)31(35)29-18-32-17-27(20-34)30(29)25-12-7-11-24(16-25)23-9-4-3-5-10-23/h3-13,16,27-30,32,34H,14-15,17-20H2,1-2H3/t27-,29+,30+/m1/s1
InChIKeyPMSKSZANXUFRHG-GGCFSWKVSA-N
XLogP5.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide (CID 11847655) is (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide is Cc1cccc(CN(C(=O)[C@H]2CNC[C@H](CO)[C@@H]2c2cccc(-c3ccccc3)c2)C2CC2)c1C.
What is the InChIKey of (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide?
The InChIKey is PMSKSZANXUFRHG-GGCFSWKVSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-21-8-6-13-26(22(21)2)19-33(28-14-15-28)31(35)29-18-32-17-27(20-34)30(29)25-12-7-11-24(16-25)23-9-4-3-5-10-23/h3-13,16,27-30,32,34H,14-15,17-20H2,1-2H3/t27-,29+,30+/m1/s1.
What are the key properties of (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide?
(3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-5-(hydroxymethyl)-4-(3-phenylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 11847655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).