N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide

C27H26ClF3N2O2 — CID 137423617

IUPACN-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1ccccc1F)C1CCN(CCOc2cc(F)ccc2F)CC1
InChIInChI=1S/C27H26ClF3N2O2/c28-20-7-5-18(6-8-20)26(22-3-1-2-4-23(22)30)32-27(34)19-11-13-33(14-12-19)15-16-35-25-17-21(29)9-10-24(25)31/h1-10,17,19,26H,11-16H2,(H,32,34)/t26-/m0/s1
InChIKeyOFJHDBYOHUKYND-SANMLTNESA-N
MW502.96 g/mol
LogP5.75
Rot. Bonds8

About N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide

N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 137423617) has the molecular formula C27H26ClF3N2O2 and a molecular weight of 502.96 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
PubChem CID137423617
Molecular FormulaC27H26ClF3N2O2
Molecular Weight502.96 g/mol
Exact Mass502.16
IUPAC NameN-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1ccccc1F)C1CCN(CCOc2cc(F)ccc2F)CC1
InChIInChI=1S/C27H26ClF3N2O2/c28-20-7-5-18(6-8-20)26(22-3-1-2-4-23(22)30)32-27(34)19-11-13-33(14-12-19)15-16-35-25-17-21(29)9-10-24(25)31/h1-10,17,19,26H,11-16H2,(H,32,34)/t26-/m0/s1
InChIKeyOFJHDBYOHUKYND-SANMLTNESA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121427392
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,4-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413281
N-[(4-chlorophenyl)-(2-methylphenyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;ethane
CID 145107785
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 137423552
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,6-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413311
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 137423495
1-[2-(3-chlorophenoxy)ethyl]-N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 137423514
N-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413041
(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methanamine;N-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;methane;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 160555588
N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413430
N-benzhydryl-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121427342
N-benzyl-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 27107038

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide (CID 137423617) is N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide is O=C(N[C@@H](c1ccc(Cl)cc1)c1ccccc1F)C1CCN(CCOc2cc(F)ccc2F)CC1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
The InChIKey is OFJHDBYOHUKYND-SANMLTNESA-N. The full InChI is InChI=1S/C27H26ClF3N2O2/c28-20-7-5-18(6-8-20)26(22-3-1-2-4-23(22)30)32-27(34)19-11-13-33(14-12-19)15-16-35-25-17-21(29)9-10-24(25)31/h1-10,17,19,26H,11-16H2,(H,32,34)/t26-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide has a molecular weight of 502.96 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 137423617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).