(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C23H26ClF3N4O2 — CID 162764852

About (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 162764852) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 162764852
• Molecular Formula: C23H26ClF3N4O2
• Molecular Weight: 482.93 g/mol
• Exact Mass: 482.17
• IUPAC Name: (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1
• InChI: InChI=1S/C23H26ClF3N4O2/c1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30/h2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32)/t16-/m0/s1
• InChIKey: VHHYJQAWTWHWAY-INIZCTEOSA-N
• XLogP: 5.35
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.93
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 162764852) is (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is VHHYJQAWTWHWAY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30/h2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32)/t16-/m0/s1.

What are the key properties of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).