N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

C33H27F4N5O3 — CID 69371103

IUPACN-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCc3cccc(-c4ccc(F)cc4)c3)c2COCc2ccccc2)cc1
InChIInChI=1S/C33H27F4N5O3/c34-27-13-9-24(10-14-27)26-8-4-7-23(17-26)18-38-32(44)30-29(20-45-19-22-5-2-1-3-6-22)42(41-40-30)28-15-11-25(12-16-28)31(43)39-21-33(35,36)37/h1-17H,18-21H2,(H,38,44)(H,39,43)
InChIKeyFAPLTECGDFSNAQ-UHFFFAOYSA-N
MW617.60 g/mol
LogP6.01
Rot. Bonds11

About N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide

N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (PubChem CID 69371103) has the molecular formula C33H27F4N5O3 and a molecular weight of 617.60 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
PubChem CID69371103
Molecular FormulaC33H27F4N5O3
Molecular Weight617.60 g/mol
Exact Mass617.21
IUPAC NameN-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCc3cccc(-c4ccc(F)cc4)c3)c2COCc2ccccc2)cc1
InChIInChI=1S/C33H27F4N5O3/c34-27-13-9-24(10-14-27)26-8-4-7-23(17-26)18-38-32(44)30-29(20-45-19-22-5-2-1-3-6-22)42(41-40-30)28-15-11-25(12-16-28)31(43)39-21-33(35,36)37/h1-17H,18-21H2,(H,38,44)(H,39,43)
InChIKeyFAPLTECGDFSNAQ-UHFFFAOYSA-N
XLogP6.01
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.60
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(1-methylbenzimidazol-2-yl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87800187
N-[difluoro-(2,3,4-trifluorophenyl)methoxy]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800360
N-(1-benzylpiperidin-4-yl)-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800566
N-[2-[(5-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]ethyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 87800253
5-(5-fluoropentyl)-N-(pyridin-2-ylmethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 87800215
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
N-benzyl-3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)triazol-4-yl]benzamide
CID 166398637
N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370009
N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
CID 30836868

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide (CID 69371103) is N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)NCc3cccc(-c4ccc(F)cc4)c3)c2COCc2ccccc2)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
The InChIKey is FAPLTECGDFSNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N5O3/c34-27-13-9-24(10-14-27)26-8-4-7-23(17-26)18-38-32(44)30-29(20-45-19-22-5-2-1-3-6-22)42(41-40-30)28-15-11-25(12-16-28)31(43)39-21-33(35,36)37/h1-17H,18-21H2,(H,38,44)(H,39,43).
What are the key properties of N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide?
N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide has a molecular weight of 617.60 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)phenyl]methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 69371103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).