(1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide

C25H19F4N3O3 — CID 166821975

IUPAC(1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@H]2c1ccccc1C
InChIInChI=1S/C25H19F4N3O3/c1-12-5-3-4-6-17(12)21-20-18(24(35)32-21)9-14(22(33)30-2)10-19(20)31-23(34)13-7-15(25(27,28)29)11-16(26)8-13/h3-11,21H,1-2H3,(H,30,33)(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyCIGJKSFOADUAIC-NRFANRHFSA-N
MW485.44 g/mol
LogP4.60
Rot. Bonds4

About (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide

(1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide (PubChem CID 166821975) has the molecular formula C25H19F4N3O3 and a molecular weight of 485.44 g/mol. Its IUPAC name is (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name(1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide
PubChem CID166821975
Molecular FormulaC25H19F4N3O3
Molecular Weight485.44 g/mol
Exact Mass485.14
IUPAC Name(1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@H]2c1ccccc1C
InChIInChI=1S/C25H19F4N3O3/c1-12-5-3-4-6-17(12)21-20-18(24(35)32-21)9-14(22(33)30-2)10-19(20)31-23(34)13-7-15(25(27,28)29)11-16(26)8-13/h3-11,21H,1-2H3,(H,30,33)(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyCIGJKSFOADUAIC-NRFANRHFSA-N
XLogP4.60
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329880
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-ethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329891
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329896
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898
3-[3-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329899
3-[2-fluoro-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329900
3-[3-methyl-4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-(3-methylphenyl)urea
CID 5329901

Frequently Asked Questions

What is the IUPAC name of (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide?
The IUPAC name of (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide (CID 166821975) is (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide.
What is the SMILES notation for (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide?
The canonical SMILES for (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide is CNC(=O)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@H]2c1ccccc1C.
What is the InChIKey of (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide?
The InChIKey is CIGJKSFOADUAIC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H19F4N3O3/c1-12-5-3-4-6-17(12)21-20-18(24(35)32-21)9-14(22(33)30-2)10-19(20)31-23(34)13-7-15(25(27,28)29)11-16(26)8-13/h3-11,21H,1-2H3,(H,30,33)(H,31,34)(H,32,35)/t21-/m0/s1.
What are the key properties of (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide?
(1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide has a molecular weight of 485.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-1-(2-methylphenyl)-3-oxo-1,2-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 166821975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).