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

C26H19ClF5N3O2 — CID 166821739

IUPACN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(C2CCCN2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF5N3O2/c27-19-4-3-15(28)11-17(19)23-22-18(25(37)35-23)8-12(20-2-1-5-33-20)9-21(22)34-24(36)13-6-14(26(30,31)32)10-16(29)7-13/h3-4,6-11,20,23,33H,1-2,5H2,(H,34,36)(H,35,37)
InChIKeyMUTSCRUBVAHUPP-UHFFFAOYSA-N
MW535.90 g/mol
LogP6.15
Rot. Bonds4

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

N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821739) has the molecular formula C26H19ClF5N3O2 and a molecular weight of 535.90 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821739
Molecular FormulaC26H19ClF5N3O2
Molecular Weight535.90 g/mol
Exact Mass535.11
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1cc(C2CCCN2)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF5N3O2/c27-19-4-3-15(28)11-17(19)23-22-18(25(37)35-23)8-12(20-2-1-5-33-20)9-21(22)34-24(36)13-6-14(26(30,31)32)10-16(29)7-13/h3-4,6-11,20,23,33H,1-2,5H2,(H,34,36)(H,35,37)
InChIKeyMUTSCRUBVAHUPP-UHFFFAOYSA-N
XLogP6.15
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821739) is N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-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-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(C2CCCN2)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-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is MUTSCRUBVAHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF5N3O2/c27-19-4-3-15(28)11-17(19)23-22-18(25(37)35-23)8-12(20-2-1-5-33-20)9-21(22)34-24(36)13-6-14(26(30,31)32)10-16(29)7-13/h3-4,6-11,20,23,33H,1-2,5H2,(H,34,36)(H,35,37).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 535.90 g/mol, XLogP of 6.15, 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-pyrrolidin-2-yl-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).