5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide

C26H27ClF3N5O5 — CID 171640259

IUPAC5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide
SMILESCNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H27ClF3N5O5/c1-12-8-15(23(38)33-12)9-19(21(36)25(40)31-3)35-24(39)17-10-16(27)5-6-18(17)34-22(37)13(2)14-4-7-20(32-11-14)26(28,29)30/h4-7,10-13,15,19H,8-9H2,1-3H3,(H,31,40)(H,33,38)(H,34,37)(H,35,39)/t12-,13?,15+,19+/m1/s1
InChIKeyLQMDONBZJFDVTP-RCNOYZOZSA-N
MW581.98 g/mol
LogP2.82
Rot. Bonds9

About 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide

5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide (PubChem CID 171640259) has the molecular formula C26H27ClF3N5O5 and a molecular weight of 581.98 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide
PubChem CID171640259
Molecular FormulaC26H27ClF3N5O5
Molecular Weight581.98 g/mol
Exact Mass581.17
IUPAC Name5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide
SMILESCNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C26H27ClF3N5O5/c1-12-8-15(23(38)33-12)9-19(21(36)25(40)31-3)35-24(39)17-10-16(27)5-6-18(17)34-22(37)13(2)14-4-7-20(32-11-14)26(28,29)30/h4-7,10-13,15,19H,8-9H2,1-3H3,(H,31,40)(H,33,38)(H,34,37)(H,35,39)/t12-,13?,15+,19+/m1/s1
InChIKeyLQMDONBZJFDVTP-RCNOYZOZSA-N
XLogP2.82
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.98
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 71547606
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide?
The IUPAC name of 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide (CID 171640259) is 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide.
What is the SMILES notation for 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide?
The canonical SMILES for 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide is CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide?
The InChIKey is LQMDONBZJFDVTP-RCNOYZOZSA-N. The full InChI is InChI=1S/C26H27ClF3N5O5/c1-12-8-15(23(38)33-12)9-19(21(36)25(40)31-3)35-24(39)17-10-16(27)5-6-18(17)34-22(37)13(2)14-4-7-20(32-11-14)26(28,29)30/h4-7,10-13,15,19H,8-9H2,1-3H3,(H,31,40)(H,33,38)(H,34,37)(H,35,39)/t12-,13?,15+,19+/m1/s1.
What are the key properties of 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide?
5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide has a molecular weight of 581.98 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]-2-[2-[6-(trifluoromethyl)-3-pyridinyl]propanoylamino]benzamide is sourced from PubChem (CID 171640259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).