5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide

C24H28ClF3N4O5 — CID 171640165

IUPAC5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)C2(C(F)(F)F)CC2)C(O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C24H28ClF3N4O5/c1-11-8-12(19(34)29-11)9-17(18(33)21(36)30-14-3-4-14)31-20(35)15-10-13(25)2-5-16(15)32-22(37)23(6-7-23)24(26,27)28/h2,5,10-12,14,17-18,33H,3-4,6-9H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t11-,12+,17+,18?/m1/s1
InChIKeyWXIAUQOAGXWTII-VICYJQCKSA-N
MW544.96 g/mol
LogP2.27
Rot. Bonds9

About 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide

5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide (PubChem CID 171640165) has the molecular formula C24H28ClF3N4O5 and a molecular weight of 544.96 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
PubChem CID171640165
Molecular FormulaC24H28ClF3N4O5
Molecular Weight544.96 g/mol
Exact Mass544.17
IUPAC Name5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide
SMILESC[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)C2(C(F)(F)F)CC2)C(O)C(=O)NC2CC2)C(=O)N1
InChIInChI=1S/C24H28ClF3N4O5/c1-11-8-12(19(34)29-11)9-17(18(33)21(36)30-14-3-4-14)31-20(35)15-10-13(25)2-5-16(15)32-22(37)23(6-7-23)24(26,27)28/h2,5,10-12,14,17-18,33H,3-4,6-9H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t11-,12+,17+,18?/m1/s1
InChIKeyWXIAUQOAGXWTII-VICYJQCKSA-N
XLogP2.27
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.96
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
The IUPAC name of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide (CID 171640165) is 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide.
What is the SMILES notation for 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
The canonical SMILES for 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide is C[C@@H]1C[C@@H](C[C@H](NC(=O)c2cc(Cl)ccc2NC(=O)C2(C(F)(F)F)CC2)C(O)C(=O)NC2CC2)C(=O)N1.
What is the InChIKey of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
The InChIKey is WXIAUQOAGXWTII-VICYJQCKSA-N. The full InChI is InChI=1S/C24H28ClF3N4O5/c1-11-8-12(19(34)29-11)9-17(18(33)21(36)30-14-3-4-14)31-20(35)15-10-13(25)2-5-16(15)32-22(37)23(6-7-23)24(26,27)28/h2,5,10-12,14,17-18,33H,3-4,6-9H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t11-,12+,17+,18?/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide?
5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide has a molecular weight of 544.96 g/mol, XLogP of 2.27, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-4-(cyclopropylamino)-3-hydroxy-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-4-oxobutan-2-yl]-2-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]benzamide is sourced from PubChem (CID 171640165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).