4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide

C18H16F4N6O — CID 118624875

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F4N6O/c1-28(2)15(29)10-5-3-9(4-6-10)14-12(18(20,21)22)7-11(8-13(14)19)24-17-25-16(23)26-27-17/h3-8H,1-2H3,(H4,23,24,25,26,27)
InChIKeyLNMGAKRMXUSPGZ-UHFFFAOYSA-N
MW408.36 g/mol
LogP3.66
Rot. Bonds4

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide (PubChem CID 118624875) has the molecular formula C18H16F4N6O and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide
PubChem CID118624875
Molecular FormulaC18H16F4N6O
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F4N6O/c1-28(2)15(29)10-5-3-9(4-6-10)14-12(18(20,21)22)7-11(8-13(14)19)24-17-25-16(23)26-27-17/h3-8H,1-2H3,(H4,23,24,25,26,27)
InChIKeyLNMGAKRMXUSPGZ-UHFFFAOYSA-N
XLogP3.66
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

(5-amino-3-(4-(dimethylamino)phenylamino)-1H-1,2,4-triazol-1-yl)(2,6-difluorophenyl)methanone
CID 52948550
4-((5-Amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-YL)amino)-N-methylbenzamide
CID 168267320
4-[[5-amino-1-[2,6-difluoro-4-[2-(prop-2-enoylamino)ethyl]benzoyl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 168291858
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-4-fluoro-N-methyl-6'-(trifluoromethyl)biphenyl-3-carboxamide
CID 118624766
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-3-fluoro-N-methyl-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118625006
4'-(5-amino-1H-1,2,4-triazol-3-ylamino)-2'-chloro-N-methyl-6'-(trifluoromethyl)biphenyl-4-carboxamide
CID 118625067
3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N-methylbenzamide
CID 118625044
N5-[6-Fluoro-4'-methyl-2-trifluoromethylbiphenyl-4-yl]-1H-[1,2,4]-triazole-3,5-diamine
CID 118632507
N5-[6-Fluoro-2,4'-bis-trifluoromethylbiphenyl-4-yl]-1H-[1,2,4]-triazole-3,5-diamine
CID 118632508
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-N,N-dimethylbenzamide
CID 85470468
N-(3,4-Dimethylphenyl)-4-[(1H-1,2,4-triazol-1-YL)methyl]benzamide
CID 46394819
4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10415856

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide (CID 118624875) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide?
The InChIKey is LNMGAKRMXUSPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O/c1-28(2)15(29)10-5-3-9(4-6-10)14-12(18(20,21)22)7-11(8-13(14)19)24-17-25-16(23)26-27-17/h3-8H,1-2H3,(H4,23,24,25,26,27).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide has a molecular weight of 408.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 118624875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).