(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide

C35H43N3O2 — CID 163746816

IUPAC(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(C)cccc3C)C2c2ccc(NC3CCCC3)cc2)cc1C
InChIInChI=1S/C35H43N3O2/c1-22-19-31(34(39)37-30-16-13-23(2)26(5)20-30)33(27-14-17-29(18-15-27)36-28-11-6-7-12-28)38(21-22)35(40)32-24(3)9-8-10-25(32)4/h8-10,13-18,20,22,28,31,33,36H,6-7,11-12,19,21H2,1-5H3,(H,37,39)/t22-,31+,33?/m1/s1
InChIKeyVQACTUFNJZZBNR-ZWPPESHRSA-N
MW537.75 g/mol
LogP7.75
Rot. Bonds6

About (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide

(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide (PubChem CID 163746816) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
PubChem CID163746816
Molecular FormulaC35H43N3O2
Molecular Weight537.75 g/mol
Exact Mass537.34
IUPAC Name(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(C)cccc3C)C2c2ccc(NC3CCCC3)cc2)cc1C
InChIInChI=1S/C35H43N3O2/c1-22-19-31(34(39)37-30-16-13-23(2)26(5)20-30)33(27-14-17-29(18-15-27)36-28-11-6-7-12-28)38(21-22)35(40)32-24(3)9-8-10-25(32)4/h8-10,13-18,20,22,28,31,33,36H,6-7,11-12,19,21H2,1-5H3,(H,37,39)/t22-,31+,33?/m1/s1
InChIKeyVQACTUFNJZZBNR-ZWPPESHRSA-N
XLogP7.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
The IUPAC name of (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide (CID 163746816) is (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide.
What is the SMILES notation for (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
The canonical SMILES for (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(C)cccc3C)C2c2ccc(NC3CCCC3)cc2)cc1C.
What is the InChIKey of (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
The InChIKey is VQACTUFNJZZBNR-ZWPPESHRSA-N. The full InChI is InChI=1S/C35H43N3O2/c1-22-19-31(34(39)37-30-16-13-23(2)26(5)20-30)33(27-14-17-29(18-15-27)36-28-11-6-7-12-28)38(21-22)35(40)32-24(3)9-8-10-25(32)4/h8-10,13-18,20,22,28,31,33,36H,6-7,11-12,19,21H2,1-5H3,(H,37,39)/t22-,31+,33?/m1/s1.
What are the key properties of (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide has a molecular weight of 537.75 g/mol, XLogP of 7.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide is sourced from PubChem (CID 163746816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).