N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide

C27H27ClF3N3O3 — CID 137423552

IUPACN-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCOc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H27ClF3N3O3/c28-21-10-8-19(9-11-21)25(22-5-3-4-14-32-22)33-26(35)20-12-15-34(16-13-20)17-18-36-23-6-1-2-7-24(23)37-27(29,30)31/h1-11,14,20,25H,12-13,15-18H2,(H,33,35)/t25-/m0/s1
InChIKeyLRSYHMTWILYMBA-VWLOTQADSA-N
MW533.98 g/mol
LogP5.63
Rot. Bonds9

About N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide

N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide (PubChem CID 137423552) has the molecular formula C27H27ClF3N3O3 and a molecular weight of 533.98 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
PubChem CID137423552
Molecular FormulaC27H27ClF3N3O3
Molecular Weight533.98 g/mol
Exact Mass533.17
IUPAC NameN-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
SMILESO=C(N[C@@H](c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCOc2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C27H27ClF3N3O3/c28-21-10-8-19(9-11-21)25(22-5-3-4-14-32-22)33-26(35)20-12-15-34(16-13-20)17-18-36-23-6-1-2-7-24(23)37-27(29,30)31/h1-11,14,20,25H,12-13,15-18H2,(H,33,35)/t25-/m0/s1
InChIKeyLRSYHMTWILYMBA-VWLOTQADSA-N
XLogP5.63
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 137423495
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,4-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413281
N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2,6-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413311
1-[2-(3-chlorophenoxy)ethyl]-N-[(R)-(4-chlorophenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 137423514
1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 137423734
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide
CID 137423539
(4-chlorophenyl)-pyridin-2-ylmethanamine;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide;1-(2-phenoxyethyl)piperidine-4-carboxylic acid
CID 161097139
1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 121413383
1-(2-phenoxyethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 137423471
N-[(S)-(2-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 137423554
(Z)-but-2-ene;N-[(4-chlorophenyl)-pyridin-2-ylmethyl]-1-(3-phenoxypropyl)piperidine-4-carboxamide;ethane
CID 145107795
N-[(S)-(4-chlorophenyl)-(2-fluorophenyl)methyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidine-4-carboxamide
CID 137423617

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide (CID 137423552) is N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide is O=C(N[C@@H](c1ccc(Cl)cc1)c1ccccn1)C1CCN(CCOc2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide?
The InChIKey is LRSYHMTWILYMBA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27ClF3N3O3/c28-21-10-8-19(9-11-21)25(22-5-3-4-14-32-22)33-26(35)20-12-15-34(16-13-20)17-18-36-23-6-1-2-7-24(23)37-27(29,30)31/h1-11,14,20,25H,12-13,15-18H2,(H,33,35)/t25-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide?
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide has a molecular weight of 533.98 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 137423552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).