(4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide

C26H28ClF5N6O3 — CID 165157834

About (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide

(4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 165157834) has the molecular formula C26H28ClF5N6O3 and a molecular weight of 602.99 g/mol. Its IUPAC name is (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
• PubChem CID: 165157834
• Molecular Formula: C26H28ClF5N6O3
• Molecular Weight: 602.99 g/mol
• Exact Mass: 602.18
• IUPAC Name: (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide
• SMILES: CC(=O)N1CCN(CCN2C[C@@H](C(=O)N(C)c3ccc(F)c(Cl)c3F)N(c3cc(C(F)(F)F)cc(C)n3)C2=O)CC1
• InChI: InChI=1S/C26H28ClF5N6O3/c1-15-12-17(26(30,31)32)13-21(33-15)38-20(24(40)34(3)19-5-4-18(28)22(27)23(19)29)14-37(25(38)41)11-8-35-6-9-36(10-7-35)16(2)39/h4-5,12-13,20H,6-11,14H2,1-3H3/t20-/m0/s1
• InChIKey: NYCYVLFVWBFWSG-FQEVSTJZSA-N
• XLogP: 3.78
• TPSA: 80.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

The IUPAC name of (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide (CID 165157834) is (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

The canonical SMILES for (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide is CC(=O)N1CCN(CCN2C[C@@H](C(=O)N(C)c3ccc(F)c(Cl)c3F)N(c3cc(C(F)(F)F)cc(C)n3)C2=O)CC1.

What is the InChIKey of (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

The InChIKey is NYCYVLFVWBFWSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28ClF5N6O3/c1-15-12-17(26(30,31)32)13-21(33-15)38-20(24(40)34(3)19-5-4-18(28)22(27)23(19)29)14-37(25(38)41)11-8-35-6-9-36(10-7-35)16(2)39/h4-5,12-13,20H,6-11,14H2,1-3H3/t20-/m0/s1.

What are the key properties of (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide?

(4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 602.99 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[2-(4-acetylpiperazin-1-yl)ethyl]-N-(3-chloro-2,4-difluorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 165157834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).