(3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide

C29H33N3O — CID 11611918

IUPAC(3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccncc3)c2)C2CC2)c1C
InChIInChI=1S/C29H33N3O/c1-20-5-3-8-25(21(20)2)19-32(26-9-10-26)29(33)28-18-31-16-13-27(28)24-7-4-6-23(17-24)22-11-14-30-15-12-22/h3-8,11-12,14-15,17,26-28,31H,9-10,13,16,18-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyHCQYIJOYJFCBSU-IZLXSDGUSA-N
MW439.60 g/mol
LogP5.25
Rot. Bonds6

About (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide (PubChem CID 11611918) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide
PubChem CID11611918
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name(3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide
SMILESCc1cccc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccncc3)c2)C2CC2)c1C
InChIInChI=1S/C29H33N3O/c1-20-5-3-8-25(21(20)2)19-32(26-9-10-26)29(33)28-18-31-16-13-27(28)24-7-4-6-23(17-24)22-11-14-30-15-12-22/h3-8,11-12,14-15,17,26-28,31H,9-10,13,16,18-19H2,1-2H3/t27-,28+/m1/s1
InChIKeyHCQYIJOYJFCBSU-IZLXSDGUSA-N
XLogP5.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide (CID 11611918) is (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide is Cc1cccc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccc(-c3ccncc3)c2)C2CC2)c1C.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide?
The InChIKey is HCQYIJOYJFCBSU-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H33N3O/c1-20-5-3-8-25(21(20)2)19-32(26-9-10-26)29(33)28-18-31-16-13-27(28)24-7-4-6-23(17-24)22-11-14-30-15-12-22/h3-8,11-12,14-15,17,26-28,31H,9-10,13,16,18-19H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[(2,3-dimethylphenyl)methyl]-4-(3-pyridin-4-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 11611918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).