N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide

C21H20F3N5O3 — CID 87481331

IUPACN-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCC(F)F)c2COc2cccc(F)c2)cc1
InChIInChI=1S/C21H20F3N5O3/c1-2-25-20(30)13-6-8-15(9-7-13)29-17(12-32-16-5-3-4-14(22)10-16)19(27-28-29)21(31)26-11-18(23)24/h3-10,18H,2,11-12H2,1H3,(H,25,30)(H,26,31)
InChIKeyQEHJHBMAGUKIBH-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.73
Rot. Bonds9

About N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide

N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide (PubChem CID 87481331) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
PubChem CID87481331
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC NameN-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCC(F)F)c2COc2cccc(F)c2)cc1
InChIInChI=1S/C21H20F3N5O3/c1-2-25-20(30)13-6-8-15(9-7-13)29-17(12-32-16-5-3-4-14(22)10-16)19(27-28-29)21(31)26-11-18(23)24/h3-10,18H,2,11-12H2,1H3,(H,25,30)(H,26,31)
InChIKeyQEHJHBMAGUKIBH-UHFFFAOYSA-N
XLogP2.73
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
CID 68516115
1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370009
1-N,4-N-bis[2-(3-fluorophenoxy)ethyl]benzene-1,4-dicarboxamide
CID 166196673
N-cyclopropyl-1-[4-(ethylcarbamoyl)phenyl]-5-[[2-(iodomethyl)-3-(trifluoromethyl)phenoxy]methyl]triazole-4-carboxamide
CID 89311644
N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369241
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68517301
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
N-[(3-methoxyphenyl)methyl]-5-(phenylmethoxymethyl)-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxamide
CID 69369978
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
3-[(3-fluorophenoxy)methyl]-N-[2-(methylamino)propyl]benzamide
CID 120832621
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide (CID 87481331) is N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NCC(F)F)c2COc2cccc(F)c2)cc1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide?
The InChIKey is QEHJHBMAGUKIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-2-25-20(30)13-6-8-15(9-7-13)29-17(12-32-16-5-3-4-14(22)10-16)19(27-28-29)21(31)26-11-18(23)24/h3-10,18H,2,11-12H2,1H3,(H,25,30)(H,26,31).
What are the key properties of N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide?
N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide is sourced from PubChem (CID 87481331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).