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

C27H26ClF3N2O2 — CID 121413326

IUPACN-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCOc1cc(F)ccc1F)[C@@H](c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C27H26ClF3N2O2/c28-20-7-5-18(6-8-20)26(22-3-1-2-4-23(22)30)33(27(34)19-11-13-32-14-12-19)15-16-35-25-17-21(29)9-10-24(25)31/h1-10,17,19,26,32H,11-16H2/t26-/m0/s1
InChIKeyMAUUOTPHFIUUHO-SANMLTNESA-N
MW502.96 g/mol
LogP5.75
Rot. Bonds8

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

N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide (PubChem CID 121413326) 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]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
PubChem CID121413326
Molecular FormulaC27H26ClF3N2O2
Molecular Weight502.96 g/mol
Exact Mass502.16
IUPAC NameN-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
SMILESO=C(C1CCNCC1)N(CCOc1cc(F)ccc1F)[C@@H](c1ccc(Cl)cc1)c1ccccc1F
InChIInChI=1S/C27H26ClF3N2O2/c28-20-7-5-18(6-8-20)26(22-3-1-2-4-23(22)30)33(27(34)19-11-13-32-14-12-19)15-16-35-25-17-21(29)9-10-24(25)31/h1-10,17,19,26,32H,11-16H2/t26-/m0/s1
InChIKeyMAUUOTPHFIUUHO-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-[2-(2-chlorophenoxy)ethyl]-N-[(4-fluorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 121413115
N-[2-(2-chlorophenoxy)ethyl]-N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 121413065
N-[(S)-(4-chlorophenyl)-pyridin-3-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121413373
N-[(S)-(4-fluorophenyl)-pyridin-2-ylmethyl]-N-(2-phenoxyethyl)piperidine-4-carboxamide
CID 121413387
N-[2-(2-fluorophenoxy)ethyl]-N-[(S)-(3-methoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 121413013
N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 137423617
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-N-(4-phenoxybutyl)piperidine-4-carboxamide
CID 121413426
N-[2-(2-methoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119294048
N-[2-(3-chlorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 60938135
(3R)-N-[2-(2-fluorophenoxy)ethyl]-N-methylpiperidine-3-carboxamide
CID 81129858
N-[(R)-(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine-4-carboxamide
CID 121413377
N-[2-(4-fluorophenoxy)ethyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 119321222

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide (CID 121413326) is N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide is O=C(C1CCNCC1)N(CCOc1cc(F)ccc1F)[C@@H](c1ccc(Cl)cc1)c1ccccc1F.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
The InChIKey is MAUUOTPHFIUUHO-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)33(27(34)19-11-13-32-14-12-19)15-16-35-25-17-21(29)9-10-24(25)31/h1-10,17,19,26,32H,11-16H2/t26-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide?
N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-N-[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]-N-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121413326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).