(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide

C25H31F3N2O5 — CID 56853304

IUPAC(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)NCCO)C2)cc1OC
InChIInChI=1S/C25H31F3N2O5/c1-33-22-7-6-17(11-23(22)34-2)13-30-14-18(10-19(15-30)24(32)29-8-9-31)16-35-21-5-3-4-20(12-21)25(26,27)28/h3-7,11-12,18-19,31H,8-10,13-16H2,1-2H3,(H,29,32)/t18-,19+/m0/s1
InChIKeyCXORZGZXDOEPSD-RBUKOAKNSA-N
MW496.53 g/mol
LogP3.35
Rot. Bonds10

About (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide

(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide (PubChem CID 56853304) has the molecular formula C25H31F3N2O5 and a molecular weight of 496.53 g/mol. Its IUPAC name is (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
PubChem CID56853304
Molecular FormulaC25H31F3N2O5
Molecular Weight496.53 g/mol
Exact Mass496.22
IUPAC Name(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)NCCO)C2)cc1OC
InChIInChI=1S/C25H31F3N2O5/c1-33-22-7-6-17(11-23(22)34-2)13-30-14-18(10-19(15-30)24(32)29-8-9-31)16-35-21-5-3-4-20(12-21)25(26,27)28/h3-7,11-12,18-19,31H,8-10,13-16H2,1-2H3,(H,29,32)/t18-,19+/m0/s1
InChIKeyCXORZGZXDOEPSD-RBUKOAKNSA-N
XLogP3.35
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56855813
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 56859078
(3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(2-hydroxyethyl)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxamide
CID 56853508
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenoxyethyl)piperidine-3-carboxamide
CID 56857708
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 56856122
(3R,5S)-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 56855950
(3R,5S)-1-benzyl-N,N-dimethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide
CID 56859409
(3R,5R)-N-butyl-1-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
CID 56858639
(3R,5S)-N-[(3,4-dimethoxyphenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]piperidine-3-carboxamide
CID 56856511
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-5-[(6-methyl-3-pyridinyl)oxymethyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 56856945
1-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176930406
(3R,5S)-5-[(3-fluorophenoxy)methyl]-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 56860922

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide (CID 56853304) is (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide is COc1ccc(CN2C[C@@H](COc3cccc(C(F)(F)F)c3)C[C@@H](C(=O)NCCO)C2)cc1OC.
What is the InChIKey of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?
The InChIKey is CXORZGZXDOEPSD-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H31F3N2O5/c1-33-22-7-6-17(11-23(22)34-2)13-30-14-18(10-19(15-30)24(32)29-8-9-31)16-35-21-5-3-4-20(12-21)25(26,27)28/h3-7,11-12,18-19,31H,8-10,13-16H2,1-2H3,(H,29,32)/t18-,19+/m0/s1.
What are the key properties of (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide?
(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56853304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).