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

C23H28FN3O2 — CID 95088022

IUPAC(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FN3O2/c1-17-4-6-18(7-5-17)14-25-21(28)23(2)12-3-13-27(16-23)22(29)26-15-19-8-10-20(24)11-9-19/h4-11H,3,12-16H2,1-2H3,(H,25,28)(H,26,29)/t23-/m0/s1
InChIKeyYEHGPTZLWQMTRT-QHCPKHFHSA-N
MW397.49 g/mol
LogP3.76
Rot. Bonds5

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

(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide (PubChem CID 95088022) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
PubChem CID95088022
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)NCc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C23H28FN3O2/c1-17-4-6-18(7-5-17)14-25-21(28)23(2)12-3-13-27(16-23)22(29)26-15-19-8-10-20(24)11-9-19/h4-11H,3,12-16H2,1-2H3,(H,25,28)(H,26,29)/t23-/m0/s1
InChIKeyYEHGPTZLWQMTRT-QHCPKHFHSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087491
(3R)-3-methyl-3-N-[(4-methylphenyl)methyl]-1-N-propylpiperidine-1,3-dicarboxamide
CID 95088017
1-N,3-N-dibenzyl-3-methylpiperidine-1,3-dicarboxamide
CID 53117404
(3S)-3-N-benzyl-1-N-(4-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088079
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088080
(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
1-butanoyl-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53117140
1-N-(3-ethoxypropyl)-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 53011210
(3R)-N-benzyl-1-[2-(4-fluorophenyl)acetyl]-3-methylpiperidine-3-carboxamide
CID 95087574
3-methyl-1-(3-methylbutanoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 53117136

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide (CID 95088022) is (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide is Cc1ccc(CNC(=O)[C@@]2(C)CCCN(C(=O)NCc3ccc(F)cc3)C2)cc1.
What is the InChIKey of (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
The InChIKey is YEHGPTZLWQMTRT-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-17-4-6-18(7-5-17)14-25-21(28)23(2)12-3-13-27(16-23)22(29)26-15-19-8-10-20(24)11-9-19/h4-11H,3,12-16H2,1-2H3,(H,25,28)(H,26,29)/t23-/m0/s1.
What are the key properties of (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide?
(3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide has a molecular weight of 397.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 95088022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).