N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C32H33F3N6O3 — CID 87800566

IUPACN-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2COCc2ccccc2)cc1
InChIInChI=1S/C32H33F3N6O3/c33-32(34,35)22-36-30(42)25-11-13-27(14-12-25)41-28(21-44-20-24-9-5-2-6-10-24)29(38-39-41)31(43)37-26-15-17-40(18-16-26)19-23-7-3-1-4-8-23/h1-14,26H,15-22H2,(H,36,42)(H,37,43)
InChIKeyBPBYPXFVEULISP-UHFFFAOYSA-N
MW606.65 g/mol
LogP4.67
Rot. Bonds11

About N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 87800566) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
PubChem CID87800566
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC NameN-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2COCc2ccccc2)cc1
InChIInChI=1S/C32H33F3N6O3/c33-32(34,35)22-36-30(42)25-11-13-27(14-12-25)41-28(21-44-20-24-9-5-2-6-10-24)29(38-39-41)31(43)37-26-15-17-40(18-16-26)19-23-7-3-1-4-8-23/h1-14,26H,15-22H2,(H,36,42)(H,37,43)
InChIKeyBPBYPXFVEULISP-UHFFFAOYSA-N
XLogP4.67
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978
N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69371103
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
N-cyclopropyl-4-(phenylmethoxymethyl)-3-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1,2-dihydrotriazol-1-ium-5-carboxamide
CID 143308079
N-cyclopropyl-1-[4-(3-phenylpropylcarbamoyl)phenyl]-5-propyltriazole-4-carboxamide
CID 68519299
N-(1-benzylpiperidin-4-yl)-4-pyrrol-1-ylbenzamide
CID 25333072
N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide
CID 89311644
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
N-(1-benzylpiperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10310621
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 25474035
N-(1-benzylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 10568741

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 87800566) is N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2COCc2ccccc2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The InChIKey is BPBYPXFVEULISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c33-32(34,35)22-36-30(42)25-11-13-27(14-12-25)41-28(21-44-20-24-9-5-2-6-10-24)29(38-39-41)31(43)37-26-15-17-40(18-16-26)19-23-7-3-1-4-8-23/h1-14,26H,15-22H2,(H,36,42)(H,37,43).
What are the key properties of N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 87800566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).