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

C28H24ClF5N4O4 — CID 169318948

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169318948) has the molecular formula C28H24ClF5N4O4 and a molecular weight of 610.97 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169318948
• Molecular Formula: C28H24ClF5N4O4
• Molecular Weight: 610.97 g/mol
• Exact Mass: 610.14
• IUPAC Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3nccc(N4CCOCC4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C28H24ClF5N4O4/c1-41-17-12-19(30)22(20(31)13-17)18-14-38(27(40)24(18)36-26(39)15-2-4-16(29)5-3-15)25-23(28(32,33)34)21(6-7-35-25)37-8-10-42-11-9-37/h2-7,12-13,18,24H,8-11,14H2,1H3,(H,36,39)/t18-,24-/m0/s1
• InChIKey: ATCPIYFCSFRZGQ-UUOWRZLLSA-N
• XLogP: 4.81
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.97
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169318948) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nccc(N4CCOCC4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.

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

The InChIKey is ATCPIYFCSFRZGQ-UUOWRZLLSA-N. The full InChI is InChI=1S/C28H24ClF5N4O4/c1-41-17-12-19(30)22(20(31)13-17)18-14-38(27(40)24(18)36-26(39)15-2-4-16(29)5-3-15)25-23(28(32,33)34)21(6-7-35-25)37-8-10-42-11-9-37/h2-7,12-13,18,24H,8-11,14H2,1H3,(H,36,39)/t18-,24-/m0/s1.

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 610.97 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-morpholin-4-yl-3-(trifluoromethyl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).