2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C19H16ClF3N6O2 — CID 24583379

IUPAC2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CNc1ccccc1C(=O)NCC(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H16ClF3N6O2/c20-12-5-6-16(29-11-24-10-27-29)15(7-12)28-17(30)8-25-14-4-2-1-3-13(14)18(31)26-9-19(21,22)23/h1-7,10-11,25H,8-9H2,(H,26,31)(H,28,30)
InChIKeyPFYSPTMGKNBWTD-UHFFFAOYSA-N
MW452.82 g/mol
LogP3.26
Rot. Bonds7

About 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 24583379) has the molecular formula C19H16ClF3N6O2 and a molecular weight of 452.82 g/mol. Its IUPAC name is 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID24583379
Molecular FormulaC19H16ClF3N6O2
Molecular Weight452.82 g/mol
Exact Mass452.10
IUPAC Name2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(CNc1ccccc1C(=O)NCC(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C19H16ClF3N6O2/c20-12-5-6-16(29-11-24-10-27-29)15(7-12)28-17(30)8-25-14-4-2-1-3-13(14)18(31)26-9-19(21,22)23/h1-7,10-11,25H,8-9H2,(H,26,31)(H,28,30)
InChIKeyPFYSPTMGKNBWTD-UHFFFAOYSA-N
XLogP3.26
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 2330456
2-chloro-4-fluoro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 24399068
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 24983026
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332934
N1-(5-chloro-2-(1H-1,2,4-triazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 53326296
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135715117
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-methyl-2-nitrobenzamide
CID 17427318
3-acetamido-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-phenylpropanamide
CID 16360744
2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 135706177
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxyethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135718657
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-difluorobenzamide
CID 8794629
5-chloro-2-(3-glycylaminomethyl-4H-1,2,4-triazol-4-yl)-benzophenone
CID 15567879

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 24583379) is 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is O=C(CNc1ccccc1C(=O)NCC(F)(F)F)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is PFYSPTMGKNBWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6O2/c20-12-5-6-16(29-11-24-10-27-29)15(7-12)28-17(30)8-25-14-4-2-1-3-13(14)18(31)26-9-19(21,22)23/h1-7,10-11,25H,8-9H2,(H,26,31)(H,28,30).
What are the key properties of 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 452.82 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 24583379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).