2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H14BrClF8N2O3 — CID 175994775

IUPAC2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1c(NCC(F)(F)F)cc(-c2c(F)cc(C(F)(F)F)cc2C(N)=O)c(C(=O)c2cc(F)ccc2Cl)c1Br
InChIInChI=1S/C24H14BrClF8N2O3/c1-39-21-16(36-8-23(29,30)31)7-12(17-13(22(35)38)4-9(5-15(17)28)24(32,33)34)18(19(21)25)20(37)11-6-10(27)2-3-14(11)26/h2-7,36H,8H2,1H3,(H2,35,38)
InChIKeyDIJJPSKJTIKQTR-UHFFFAOYSA-N
MW645.73 g/mol
LogP7.38
Rot. Bonds7

About 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide

2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 175994775) has the molecular formula C24H14BrClF8N2O3 and a molecular weight of 645.73 g/mol. Its IUPAC name is 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID175994775
Molecular FormulaC24H14BrClF8N2O3
Molecular Weight645.73 g/mol
Exact Mass643.97
IUPAC Name2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1c(NCC(F)(F)F)cc(-c2c(F)cc(C(F)(F)F)cc2C(N)=O)c(C(=O)c2cc(F)ccc2Cl)c1Br
InChIInChI=1S/C24H14BrClF8N2O3/c1-39-21-16(36-8-23(29,30)31)7-12(17-13(22(35)38)4-9(5-15(17)28)24(32,33)34)18(19(21)25)20(37)11-6-10(27)2-3-14(11)26/h2-7,36H,8H2,1H3,(H2,35,38)
InChIKeyDIJJPSKJTIKQTR-UHFFFAOYSA-N
XLogP7.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.73
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chloro-5-fluorophenyl)-2-(2,2-dimethylpropanoylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175986512
tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate
CID 170750947
2-[(2-amino-2-methylpropyl)amino]-5-fluorobenzamide
CID 115303646
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
(5-amino-7-bromo-2,3-dimethylindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone
CID 170750187
1-(2-chloro-5-fluorophenyl)-2-methoxy-2-methylpropan-1-one
CID 105394318
3-bromo-5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxyaniline
CID 43689253
2-(tert-butylamino)-1-(2-chloro-5-fluorophenyl)ethanone
CID 105396510
3-fluoro-2,5-bis(trifluoromethyl)benzamide
CID 118998212
methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
CID 79623625
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 871827

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 175994775) is 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1c(NCC(F)(F)F)cc(-c2c(F)cc(C(F)(F)F)cc2C(N)=O)c(C(=O)c2cc(F)ccc2Cl)c1Br.
What is the InChIKey of 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is DIJJPSKJTIKQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrClF8N2O3/c1-39-21-16(36-8-23(29,30)31)7-12(17-13(22(35)38)4-9(5-15(17)28)24(32,33)34)18(19(21)25)20(37)11-6-10(27)2-3-14(11)26/h2-7,36H,8H2,1H3,(H2,35,38).
What are the key properties of 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 645.73 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(2-chloro-5-fluorobenzoyl)-4-methoxy-5-(2,2,2-trifluoroethylamino)phenyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175994775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).