(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

C27H27F3N2O — CID 92997354

IUPAC(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2C[C@@H](c3ccc(F)cc3)CN(Cc3ccc(F)cc3F)C2)c1
InChIInChI=1S/C27H27F3N2O/c1-18-3-2-4-19(11-18)14-31-27(33)23-12-22(20-5-8-24(28)9-6-20)16-32(17-23)15-21-7-10-25(29)13-26(21)30/h2-11,13,22-23H,12,14-17H2,1H3,(H,31,33)/t22-,23+/m1/s1
InChIKeyDOGFDCOVMRUCNZ-PKTZIBPZSA-N
MW452.52 g/mol
LogP5.33
Rot. Bonds6

About (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92997354) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92997354
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2C[C@@H](c3ccc(F)cc3)CN(Cc3ccc(F)cc3F)C2)c1
InChIInChI=1S/C27H27F3N2O/c1-18-3-2-4-19(11-18)14-31-27(33)23-12-22(20-5-8-24(28)9-6-20)16-32(17-23)15-21-7-10-25(29)13-26(21)30/h2-11,13,22-23H,12,14-17H2,1H3,(H,31,33)/t22-,23+/m1/s1
InChIKeyDOGFDCOVMRUCNZ-PKTZIBPZSA-N
XLogP5.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 42866502
N-[(2-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 46065513
1-[(2,4-difluorophenyl)methyl]-5-phenyl-N-prop-2-enylpiperidine-3-carboxamide
CID 42865682
1-[(2,4-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-5-phenylpiperidine-3-carboxamide
CID 42865681
(3S,5R)-N-ethyl-1-[(2-fluorophenyl)methyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996062
(3R)-1-[(4-fluorophenyl)methyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 94022035
(3R,5S)-1-N-ethyl-5-(4-fluoro-3-methylphenyl)-3-N-[(3-methylphenyl)methyl]piperidine-1,3-dicarboxamide
CID 92996923
(3R,5R)-1-[(2-fluorophenyl)methyl]-5-(3-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 92996048
(3R,5S)-1-[(2-fluorophenyl)methyl]-5-(3-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 92996047
(3S,5R)-1-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996098
1-[(2-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 46069460
(3R,5S)-N-cyclopropyl-1-[(2-fluorophenyl)methyl]-5-(3-methylphenyl)piperidine-3-carboxamide
CID 92996067

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (CID 92997354) is (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is Cc1cccc(CNC(=O)[C@H]2C[C@@H](c3ccc(F)cc3)CN(Cc3ccc(F)cc3F)C2)c1.
What is the InChIKey of (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is DOGFDCOVMRUCNZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-18-3-2-4-19(11-18)14-31-27(33)23-12-22(20-5-8-24(28)9-6-20)16-32(17-23)15-21-7-10-25(29)13-26(21)30/h2-11,13,22-23H,12,14-17H2,1H3,(H,31,33)/t22-,23+/m1/s1.
What are the key properties of (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
(3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92997354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).