(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide

C22H20ClF4N3O3 — CID 176618798

IUPAC(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide
SMILESCC([C@@H]1C[C@@H](O)CN1C(=O)Nc1cccc2c1C(c1cc(F)ccc1Cl)NC2=O)C(F)(F)F
InChIInChI=1S/C22H20ClF4N3O3/c1-10(22(25,26)27)17-8-12(31)9-30(17)21(33)28-16-4-2-3-13-18(16)19(29-20(13)32)14-7-11(24)5-6-15(14)23/h2-7,10,12,17,19,31H,8-9H2,1H3,(H,28,33)(H,29,32)/t10?,12-,17+,19?/m1/s1
InChIKeyMTJQYEVUSBAYOY-QEEURVETSA-N
MW485.87 g/mol
LogP4.48
Rot. Bonds3

About (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide

(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide (PubChem CID 176618798) has the molecular formula C22H20ClF4N3O3 and a molecular weight of 485.87 g/mol. Its IUPAC name is (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide
PubChem CID176618798
Molecular FormulaC22H20ClF4N3O3
Molecular Weight485.87 g/mol
Exact Mass485.11
IUPAC Name(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide
SMILESCC([C@@H]1C[C@@H](O)CN1C(=O)Nc1cccc2c1C(c1cc(F)ccc1Cl)NC2=O)C(F)(F)F
InChIInChI=1S/C22H20ClF4N3O3/c1-10(22(25,26)27)17-8-12(31)9-30(17)21(33)28-16-4-2-3-13-18(16)19(29-20(13)32)14-7-11(24)5-6-15(14)23/h2-7,10,12,17,19,31H,8-9H2,1H3,(H,28,33)(H,29,32)/t10?,12-,17+,19?/m1/s1
InChIKeyMTJQYEVUSBAYOY-QEEURVETSA-N
XLogP4.48
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(6R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166822855
(2S)-2-tert-butyl-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxamide
CID 176619647
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176618853
(3S,4S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-ethyl-5,5,5-trifluoro-4-methylpentanamide
CID 176620296
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5,5,5-trifluoro-3-(hydroxymethyl)-4-methylpentanamide
CID 176618941
(3R)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4,5-difluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176620208
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-(trifluoromethyl)adamantane-1-carboxamide
CID 176619798
(3S)-N-[(3R)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-2,2-dideuterio-5-fluoro-3-hydroxy-3-(trifluoromethyl)indole-1-carboxamide
CID 176619443
N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-6-(trifluoromethoxy)-2,3-dihydroindole-1-carboxamide
CID 176618897
(3R,4S)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-4-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 176619217
(3R)-N-[(3S)-6-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-2,3-dihydroindole-1-carboxamide
CID 176619740
(3R)-N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-fluoro-1-oxo-2,3-dihydroisoindol-4-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
CID 176619205

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide (CID 176618798) is (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide is CC([C@@H]1C[C@@H](O)CN1C(=O)Nc1cccc2c1C(c1cc(F)ccc1Cl)NC2=O)C(F)(F)F.
What is the InChIKey of (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is MTJQYEVUSBAYOY-QEEURVETSA-N. The full InChI is InChI=1S/C22H20ClF4N3O3/c1-10(22(25,26)27)17-8-12(31)9-30(17)21(33)28-16-4-2-3-13-18(16)19(29-20(13)32)14-7-11(24)5-6-15(14)23/h2-7,10,12,17,19,31H,8-9H2,1H3,(H,28,33)(H,29,32)/t10?,12-,17+,19?/m1/s1.
What are the key properties of (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide?
(2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 485.87 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-4-hydroxy-2-(1,1,1-trifluoropropan-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 176618798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).