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

C27H15ClF5N3O3 — CID 166821615

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc[nH]c2=O)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H15ClF5N3O3/c28-20-4-3-15(29)11-18(20)23-22-19(26(39)36-23)8-12(17-2-1-5-34-25(17)38)9-21(22)35-24(37)13-6-14(27(31,32)33)10-16(30)7-13/h1-11,23H,(H,34,38)(H,35,37)(H,36,39)
InChIKeyDVCOZFYVGTZXTP-UHFFFAOYSA-N
MW559.88 g/mol
LogP6.08
Rot. Bonds4

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821615) has the molecular formula C27H15ClF5N3O3 and a molecular weight of 559.88 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821615
Molecular FormulaC27H15ClF5N3O3
Molecular Weight559.88 g/mol
Exact Mass559.07
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(-c2ccc[nH]c2=O)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H15ClF5N3O3/c28-20-4-3-15(29)11-18(20)23-22-19(26(39)36-23)8-12(17-2-1-5-34-25(17)38)9-21(22)35-24(37)13-6-14(27(31,32)33)10-16(30)7-13/h1-11,23H,(H,34,38)(H,35,37)(H,36,39)
InChIKeyDVCOZFYVGTZXTP-UHFFFAOYSA-N
XLogP6.08
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.88
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821615) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2ccc[nH]c2=O)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)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is DVCOZFYVGTZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClF5N3O3/c28-20-4-3-15(29)11-18(20)23-22-19(26(39)36-23)8-12(17-2-1-5-34-25(17)38)9-21(22)35-24(37)13-6-14(27(31,32)33)10-16(30)7-13/h1-11,23H,(H,34,38)(H,35,37)(H,36,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 559.88 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-(2-oxo-1H-pyridin-3-yl)-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).