N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide

C23H22ClF3N6O5 — CID 171758037

About N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide

N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 171758037) has the molecular formula C23H22ClF3N6O5 and a molecular weight of 554.91 g/mol. Its IUPAC name is N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 171758037
• Molecular Formula: C23H22ClF3N6O5
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)c1ncc(C(F)(F)F)cn1
• InChI: InChI=1S/C23H22ClF3N6O5/c1-10-5-11(19(35)31-10)6-16(17(34)21(37)28-2)33-20(36)14-7-13(24)3-4-15(14)32-22(38)18-29-8-12(9-30-18)23(25,26)27/h3-4,7-11,16H,5-6H2,1-2H3,(H,28,37)(H,31,35)(H,32,38)(H,33,36)/t10-,11+,16+/m1/s1
• InChIKey: ZCXLGHBXKCLJAS-GDLVEWKHSA-N
• XLogP: 1.73
• TPSA: 159.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide?

The IUPAC name of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide (CID 171758037) is N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide?

The canonical SMILES for N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide is CNC(=O)C(=O)[C@H](C[C@@H]1C[C@@H](C)NC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)c1ncc(C(F)(F)F)cn1.

What is the InChIKey of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is ZCXLGHBXKCLJAS-GDLVEWKHSA-N. The full InChI is InChI=1S/C23H22ClF3N6O5/c1-10-5-11(19(35)31-10)6-16(17(34)21(37)28-2)33-20(36)14-7-13(24)3-4-15(14)32-22(38)18-29-8-12(9-30-18)23(25,26)27/h3-4,7-11,16H,5-6H2,1-2H3,(H,28,37)(H,31,35)(H,32,38)(H,33,36)/t10-,11+,16+/m1/s1.

What are the key properties of N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide?

N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 554.91 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[[(2S)-4-(methylamino)-1-[(3S,5R)-5-methyl-2-oxopyrrolidin-3-yl]-3,4-dioxobutan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 171758037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).