N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H17ClF5N3O3 — CID 176619552

IUPACN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(NC2COC2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF5N3O3/c26-19-2-1-13(27)6-17(19)22-21-18(24(36)34-22)7-15(32-16-9-37-10-16)8-20(21)33-23(35)11-3-12(25(29,30)31)5-14(28)4-11/h1-8,16,22,32H,9-10H2,(H,33,35)(H,34,36)/t22-/m1/s1
InChIKeyKGTIECNDXZHWBS-JOCHJYFZSA-N
MW537.87 g/mol
LogP5.53
Rot. Bonds5

About N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619552) has the molecular formula C25H17ClF5N3O3 and a molecular weight of 537.87 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619552
Molecular FormulaC25H17ClF5N3O3
Molecular Weight537.87 g/mol
Exact Mass537.09
IUPAC NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(NC2COC2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H17ClF5N3O3/c26-19-2-1-13(27)6-17(19)22-21-18(24(36)34-22)7-15(32-16-9-37-10-16)8-20(21)33-23(35)11-3-12(25(29,30)31)5-14(28)4-11/h1-8,16,22,32H,9-10H2,(H,33,35)(H,34,36)/t22-/m1/s1
InChIKeyKGTIECNDXZHWBS-JOCHJYFZSA-N
XLogP5.53
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.87
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-acetamido-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822636
N-[3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-yloxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619648
N-[3-(2-chloro-5-fluorophenyl)-6-(3-hydroxyoxetan-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619759
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-[[4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-2-yl]amino]-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619321
N-[3-(2-chloro-5-fluorophenyl)-6-(4-oxa-6-azaspiro[2.4]hept-5-en-5-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822857
N-[3-(2-chloro-5-fluorophenyl)-6-(2,2-difluoroethylcarbamoylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821754
methyl 1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindole-5-carboxylate
CID 163980333
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822093
N-[3-(2-chloro-5-fluorophenyl)-6-cyano-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620070
N-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-1-methylpyrazole-4-carboxamide
CID 166821992
N-[3-(2-chloro-5-fluorophenyl)-6-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619922
N-[3-(2-chloro-5-fluorophenyl)-6-[(3-methyloxetan-3-yl)methyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619053

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619552) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(NC2COC2)cc2c1[C@@H](c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KGTIECNDXZHWBS-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H17ClF5N3O3/c26-19-2-1-13(27)6-17(19)22-21-18(24(36)34-22)7-15(32-16-9-37-10-16)8-20(21)33-23(35)11-3-12(25(29,30)31)5-14(28)4-11/h1-8,16,22,32H,9-10H2,(H,33,35)(H,34,36)/t22-/m1/s1.
What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 537.87 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).