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

C26H17ClF5N3O3 — CID 176619071

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC[C@](O)(CC#N)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C26H17ClF5N3O3/c1-25(38,4-5-33)13-9-18-21(22(35-24(18)37)17-11-15(28)2-3-19(17)27)20(10-13)34-23(36)12-6-14(26(30,31)32)8-16(29)7-12/h2-3,6-11,22,38H,4H2,1H3,(H,34,36)(H,35,37)/t22-,25+/m1/s1
InChIKeyGZCVLEUURWDVMO-RDGATRHJSA-N
MW549.88 g/mol
LogP5.84
Rot. Bonds5

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

N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619071) has the molecular formula C26H17ClF5N3O3 and a molecular weight of 549.88 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619071
Molecular FormulaC26H17ClF5N3O3
Molecular Weight549.88 g/mol
Exact Mass549.09
IUPAC NameN-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESC[C@](O)(CC#N)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C26H17ClF5N3O3/c1-25(38,4-5-33)13-9-18-21(22(35-24(18)37)17-11-15(28)2-3-19(17)27)20(10-13)34-23(36)12-6-14(26(30,31)32)8-16(29)7-12/h2-3,6-11,22,38H,4H2,1H3,(H,34,36)(H,35,37)/t22-,25+/m1/s1
InChIKeyGZCVLEUURWDVMO-RDGATRHJSA-N
XLogP5.84
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-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-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619071) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-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-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is C[C@](O)(CC#N)c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)N[C@@H]2c1cc(F)ccc1Cl.
What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is GZCVLEUURWDVMO-RDGATRHJSA-N. The full InChI is InChI=1S/C26H17ClF5N3O3/c1-25(38,4-5-33)13-9-18-21(22(35-24(18)37)17-11-15(28)2-3-19(17)27)20(10-13)34-23(36)12-6-14(26(30,31)32)8-16(29)7-12/h2-3,6-11,22,38H,4H2,1H3,(H,34,36)(H,35,37)/t22-,25+/m1/s1.
What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 549.88 g/mol, XLogP of 5.84, 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-[(2S)-1-cyano-2-hydroxypropan-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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