1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C54H54F8N6O6 — CID 137423734

IUPAC1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1.O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/2C27H27F4N3O3/c2*28-22-8-1-2-10-24(22)36-17-16-34-14-11-19(12-15-34)26(35)33-25(23-9-3-4-13-32-23)20-6-5-7-21(18-20)37-27(29,30)31/h2*1-10,13,18-19,25H,11-12,14-17H2,(H,33,35)
InChIKeyVNXDAUJPHCFDFV-UHFFFAOYSA-N
MW1035.05 g/mol
LogP10.23
Rot. Bonds18

About 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 137423734) has the molecular formula C54H54F8N6O6 and a molecular weight of 1035.05 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID137423734
Molecular FormulaC54H54F8N6O6
Molecular Weight1035.05 g/mol
Exact Mass1034.40
IUPAC Name1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESO=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1.O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/2C27H27F4N3O3/c2*28-22-8-1-2-10-24(22)36-17-16-34-14-11-19(12-15-34)26(35)33-25(23-9-3-4-13-32-23)20-6-5-7-21(18-20)37-27(29,30)31/h2*1-10,13,18-19,25H,11-12,14-17H2,(H,33,35)
InChIKeyVNXDAUJPHCFDFV-UHFFFAOYSA-N
XLogP10.23
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.05
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(2-phenoxyethyl)-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 121413383
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-[2-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 137423552
N-[(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-pyridin-2-ylmethyl]-1-[2-(2-fluorophenoxy)ethyl]piperidine-4-carboxamide
CID 121413430
1-(2-phenoxyethyl)-N-[(R)-phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 137423471
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-phenoxyethyl)-N-[pyridin-2-yl-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 121412893
N-[(S)-(4-chlorophenyl)-pyridin-2-ylmethyl]-1-[2-(2-methoxyphenoxy)ethyl]piperidine-4-carboxamide
CID 137423495
N-[(S)-(2-chlorophenyl)-pyridin-2-ylmethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 137423554
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 137423734) is 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1.O=C(NC(c1cccc(OC(F)(F)F)c1)c1ccccn1)C1CCN(CCOc2ccccc2F)CC1.
What is the InChIKey of 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is VNXDAUJPHCFDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27F4N3O3/c2*28-22-8-1-2-10-24(22)36-17-16-34-14-11-19(12-15-34)26(35)33-25(23-9-3-4-13-32-23)20-6-5-7-21(18-20)37-27(29,30)31/h2*1-10,13,18-19,25H,11-12,14-17H2,(H,33,35).
What are the key properties of 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 1035.05 g/mol, XLogP of 10.23, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)ethyl]-N-[pyridin-2-yl-[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 137423734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).