(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide

C25H25ClF3N3O4 — CID 52914236

IUPAC(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C25H25ClF3N3O4/c1-14(2)12-30-23(35)21(13-33)32-9-8-16-17(24(32)36)4-3-5-20(16)31-22(34)11-15-6-7-19(26)18(10-15)25(27,28)29/h3-10,14,21,33H,11-13H2,1-2H3,(H,30,35)(H,31,34)/t21-/m0/s1
InChIKeyMSLSUOZUUNXEBZ-NRFANRHFSA-N
MW523.94 g/mol
LogP4.16
Rot. Bonds8

About (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide

(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide (PubChem CID 52914236) has the molecular formula C25H25ClF3N3O4 and a molecular weight of 523.94 g/mol. Its IUPAC name is (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide
PubChem CID52914236
Molecular FormulaC25H25ClF3N3O4
Molecular Weight523.94 g/mol
Exact Mass523.15
IUPAC Name(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O
InChIInChI=1S/C25H25ClF3N3O4/c1-14(2)12-30-23(35)21(13-33)32-9-8-16-17(24(32)36)4-3-5-20(16)31-22(34)11-15-6-7-19(26)18(10-15)25(27,28)29/h3-10,14,21,33H,11-13H2,1-2H3,(H,30,35)(H,31,34)/t21-/m0/s1
InChIKeyMSLSUOZUUNXEBZ-NRFANRHFSA-N
XLogP4.16
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.94
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 24760653
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 45270539
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-[(3S)-pyrrolidin-3-yl]isoquinolin-5-yl]acetamide
CID 45271362
4-chloro-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90456683
4-chloro-N-[3-(difluoromethyl)phenyl]-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)benzamide
CID 117609756
3-(2-chloro-4-methylphenyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-[methyl(2-methylpropanoyl)amino]benzamide
CID 49848462
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 56681015
N-(3,5-Bis(trifluoromethyl)phenyl)-2-(7-chloro-1-oxo-2(1H)-isoquinolinyl)acetamide
CID 90486673
(R)-N-(6-Chloro-2-(1-hydroxypropan-2-yl)-1-oxo-1,2-dihydroisoquinolin-5-yl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)acetamide
CID 16742552
N-[6-chloro-2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 16742581
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(4-hydroxypyrrolidin-3-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 16742585
2-(3-chloro-4-fluorophenyl)-N-[2-(1-hydroxy-2-methylpropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
CID 24759867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide (CID 52914236) is (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.
What is the InChIKey of (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide?
The InChIKey is MSLSUOZUUNXEBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClF3N3O4/c1-14(2)12-30-23(35)21(13-33)32-9-8-16-17(24(32)36)4-3-5-20(16)31-22(34)11-15-6-7-19(26)18(10-15)25(27,28)29/h3-10,14,21,33H,11-13H2,1-2H3,(H,30,35)(H,31,34)/t21-/m0/s1.
What are the key properties of (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide?
(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide has a molecular weight of 523.94 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxy-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 52914236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).