(3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide

C23H28ClN3O2 — CID 95087988

IUPAC(3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3cccc(Cl)c3C)C2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-16-8-10-18(11-9-16)14-25-21(28)23(3)12-5-13-27(15-23)22(29)26-20-7-4-6-19(24)17(20)2/h4,6-11H,5,12-15H2,1-3H3,(H,25,28)(H,26,29)/t23-/m0/s1
InChIKeyIPOWQQGHMURZJG-QHCPKHFHSA-N
MW413.95 g/mol
LogP4.91
Rot. Bonds4

About (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide

(3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide (PubChem CID 95087988) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
PubChem CID95087988
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name(3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3cccc(Cl)c3C)C2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-16-8-10-18(11-9-16)14-25-21(28)23(3)12-5-13-27(15-23)22(29)26-20-7-4-6-19(24)17(20)2/h4,6-11H,5,12-15H2,1-3H3,(H,25,28)(H,26,29)/t23-/m0/s1
InChIKeyIPOWQQGHMURZJG-QHCPKHFHSA-N
XLogP4.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-N-(2-methoxyphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95087951
(3R)-1-N-(2,3-dimethylphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
CID 95087885
1-N-(4-chlorophenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 53117346
(3R)-1-N-(4-chlorophenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95087961
(3S)-3-N-benzyl-1-N-(2-bromophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088063
(3R)-3-methyl-3-N-[(4-methylphenyl)methyl]-1-N-propylpiperidine-1,3-dicarboxamide
CID 95088017
(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95088022
N-benzyl-3-methyl-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 53117158
(3R)-3-methyl-1-(2-methylbenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95087537
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 53117301
(3S)-3-N-benzyl-1-N-(2-ethoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 93071343

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide (CID 95087988) is (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide is Cc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)Nc3cccc(Cl)c3C)C2)cc1.
What is the InChIKey of (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
The InChIKey is IPOWQQGHMURZJG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-16-8-10-18(11-9-16)14-25-21(28)23(3)12-5-13-27(15-23)22(29)26-20-7-4-6-19(24)17(20)2/h4,6-11H,5,12-15H2,1-3H3,(H,25,28)(H,26,29)/t23-/m0/s1.
What are the key properties of (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
(3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide has a molecular weight of 413.95 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-(3-chloro-2-methylphenyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 95087988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).