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

C25H13ClF5N3O3 — CID 176619684

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnoc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H13ClF5N3O3/c26-19-2-1-15(27)8-17(19)22-21-18(24(36)34-22)5-11(13-9-32-37-10-13)6-20(21)33-23(35)12-3-14(25(29,30)31)7-16(28)4-12/h1-10,22H,(H,33,35)(H,34,36)
InChIKeyVSXGOFPXTSSOPX-UHFFFAOYSA-N
MW533.84 g/mol
LogP6.38
Rot. Bonds4

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

N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619684) has the molecular formula C25H13ClF5N3O3 and a molecular weight of 533.84 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619684
Molecular FormulaC25H13ClF5N3O3
Molecular Weight533.84 g/mol
Exact Mass533.06
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2cnoc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H13ClF5N3O3/c26-19-2-1-15(27)8-17(19)22-21-18(24(36)34-22)5-11(13-9-32-37-10-13)6-20(21)33-23(35)12-3-14(25(29,30)31)7-16(28)4-12/h1-10,22H,(H,33,35)(H,34,36)
InChIKeyVSXGOFPXTSSOPX-UHFFFAOYSA-N
XLogP6.38
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.84
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-6-(2-aminopyrimidin-5-yl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821663
N-[(3S)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyridin-3-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619084
N-[(3R)-3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821906
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[1-(difluoromethyl)pyrazol-4-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822080
N-[3-(2-chloro-5-fluorophenyl)-6-(3-methoxy-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821735
N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyl-4-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822732
2-[3-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-4-pyridinyl]acetic acid
CID 166821733
N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-6-(1,3-thiazol-4-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166822746
N-[6-[1-(azetidin-3-yl)pyrazol-4-yl]-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821610
4-[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-1,2-dihydroisoindol-5-yl]-N-methylpyrazole-1-carboxamide
CID 166821830
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176620082
N-[3-(2-chloro-5-fluorophenyl)-6-imidazo[1,2-a]pyridin-7-yl-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166821779

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619684) is N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cnoc2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is VSXGOFPXTSSOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13ClF5N3O3/c26-19-2-1-15(27)8-17(19)22-21-18(24(36)34-22)5-11(13-9-32-37-10-13)6-20(21)33-23(35)12-3-14(25(29,30)31)7-16(28)4-12/h1-10,22H,(H,33,35)(H,34,36).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 533.84 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(1,2-oxazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).