N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide

C26H25ClF2N2O — CID 134800825

IUPACN-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCCN(Cc2cccc(-c3ccc(F)cc3F)c2)C1
InChIInChI=1S/C26H25ClF2N2O/c27-24-9-2-1-6-20(24)15-30-26(32)21-8-4-12-31(17-21)16-18-5-3-7-19(13-18)23-11-10-22(28)14-25(23)29/h1-3,5-7,9-11,13-14,21H,4,8,12,15-17H2,(H,30,32)
InChIKeyZKPNHGLRRBNVAT-UHFFFAOYSA-N
MW454.95 g/mol
LogP5.81
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide

N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 134800825) has the molecular formula C26H25ClF2N2O and a molecular weight of 454.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID134800825
Molecular FormulaC26H25ClF2N2O
Molecular Weight454.95 g/mol
Exact Mass454.16
IUPAC NameN-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1Cl)C1CCCN(Cc2cccc(-c3ccc(F)cc3F)c2)C1
InChIInChI=1S/C26H25ClF2N2O/c27-24-9-2-1-6-20(24)15-30-26(32)21-8-4-12-31(17-21)16-18-5-3-7-19(13-18)23-11-10-22(28)14-25(23)29/h1-3,5-7,9-11,13-14,21H,4,8,12,15-17H2,(H,30,32)
InChIKeyZKPNHGLRRBNVAT-UHFFFAOYSA-N
XLogP5.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
N-(1-benzylpiperidin-4-yl)-2-(2-chlorophenyl)acetamide
CID 10736122
(4R,5R)-5-amino-1-benzyl-4-(2-chlorophenyl)piperidin-2-one
CID 16203032
3-[1-(3-chlorobenzyl)piperidin-3-yl]-N-(2-fluorobenzyl)propanamide
CID 16190776
N-(2-chlorobenzyl)-1-[2-(3-fluorophenyl)ethyl]-N-methyl-6-oxo-3-piperidinecarboxamide
CID 24794213
3-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]-N-piperidin-4-ylpropanamide
CID 44322525
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 4-[(4-trifluoromethyl-benzoylamino)-methyl]-benzylamide
CID 44325117
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 4-[(3-trifluoromethyl-benzoylamino)-methyl]-benzylamide
CID 44325271
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 4-{[3-(4-chloro-phenyl)-acryloylamino]-methyl}-benzylamide
CID 44325389
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 4-[(3-phenyl-propionylamino)-methyl]-benzylamide
CID 44325406
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(2-chloro-4-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358470
2-chloro-N-[[3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44573500

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide (CID 134800825) is N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccccc1Cl)C1CCCN(Cc2cccc(-c3ccc(F)cc3F)c2)C1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is ZKPNHGLRRBNVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2O/c27-24-9-2-1-6-20(24)15-30-26(32)21-8-4-12-31(17-21)16-18-5-3-7-19(13-18)23-11-10-22(28)14-25(23)29/h1-3,5-7,9-11,13-14,21H,4,8,12,15-17H2,(H,30,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide?
N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 454.95 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-1-[[3-(2,4-difluorophenyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 134800825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).