(3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide

C21H23ClFN3O2 — CID 95087875

IUPAC(3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
SMILESC[C@]1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-21(19(27)24-13-15-6-8-17(23)9-7-15)10-3-11-26(14-21)20(28)25-18-5-2-4-16(22)12-18/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyASFGJFKTDHXXGZ-NRFANRHFSA-N
MW403.89 g/mol
LogP4.43
Rot. Bonds4

About (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide

(3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide (PubChem CID 95087875) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
PubChem CID95087875
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name(3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
SMILESC[C@]1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)Nc2cccc(Cl)c2)C1
InChIInChI=1S/C21H23ClFN3O2/c1-21(19(27)24-13-15-6-8-17(23)9-7-15)10-3-11-26(14-21)20(28)25-18-5-2-4-16(22)12-18/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,24,27)(H,25,28)/t21-/m0/s1
InChIKeyASFGJFKTDHXXGZ-NRFANRHFSA-N
XLogP4.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[(4-fluorophenyl)methyl]-1-N-(3-methoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 53117302
(3S)-3-N-benzyl-1-N-(3-fluorophenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088103
(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-(5-chloro-2-methoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide
CID 95087898
(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)-1-N-[(4-fluorophenyl)methyl]-3-methyl-3-N-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 95088022
3-N-[(4-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 53117301
(3S)-3-N-benzyl-1-N-(3,4-dimethoxyphenyl)-3-methylpiperidine-1,3-dicarboxamide
CID 95088047
(3R)-3-N-[(3-methoxyphenyl)methyl]-3-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 95087786

Frequently Asked Questions

What is the IUPAC name of (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide (CID 95087875) is (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide is C[C@]1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)Nc2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
The InChIKey is ASFGJFKTDHXXGZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c1-21(19(27)24-13-15-6-8-17(23)9-7-15)10-3-11-26(14-21)20(28)25-18-5-2-4-16(22)12-18/h2,4-9,12H,3,10-11,13-14H2,1H3,(H,24,27)(H,25,28)/t21-/m0/s1.
What are the key properties of (3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide?
(3S)-1-N-(3-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide has a molecular weight of 403.89 g/mol, XLogP of 4.43, 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-chlorophenyl)-3-N-[(4-fluorophenyl)methyl]-3-methylpiperidine-1,3-dicarboxamide is sourced from PubChem (CID 95087875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).