4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C27H24ClF5N4O4 — CID 162437751

About 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 162437751) has the molecular formula C27H24ClF5N4O4 and a molecular weight of 598.96 g/mol. Its IUPAC name is 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 162437751
• Molecular Formula: C27H24ClF5N4O4
• Molecular Weight: 598.96 g/mol
• Exact Mass: 598.14
• IUPAC Name: 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COCCNc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)C(NC(=O)c3ccc(Cl)cc3)C2=O)c1C(F)(F)F
• InChI: InChI=1S/C27H24ClF5N4O4/c1-40-10-9-34-20-7-8-35-24(22(20)27(31,32)33)37-13-17(21-18(29)11-16(41-2)12-19(21)30)23(26(37)39)36-25(38)14-3-5-15(28)6-4-14/h3-8,11-12,17,23H,9-10,13H2,1-2H3,(H,34,35)(H,36,38)/t17-,23?/m0/s1
• InChIKey: IDMQGTYYMLWANU-NVHKAFQKSA-N
• XLogP: 5.03
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 162437751) is 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COCCNc1ccnc(N2C[C@@H](c3c(F)cc(OC)cc3F)C(NC(=O)c3ccc(Cl)cc3)C2=O)c1C(F)(F)F.

What is the InChIKey of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is IDMQGTYYMLWANU-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H24ClF5N4O4/c1-40-10-9-34-20-7-8-35-24(22(20)27(31,32)33)37-13-17(21-18(29)11-16(41-2)12-19(21)30)23(26(37)39)36-25(38)14-3-5-15(28)6-4-14/h3-8,11-12,17,23H,9-10,13H2,1-2H3,(H,34,35)(H,36,38)/t17-,23?/m0/s1.

What are the key properties of 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 598.96 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-(2-methoxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162437751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).