4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide

C27H22F7N3O5 — CID 169318955

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide (PubChem CID 169318955) has the molecular formula C27H22F7N3O5 and a molecular weight of 601.48 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
• PubChem CID: 169318955
• Molecular Formula: C27H22F7N3O5
• Molecular Weight: 601.48 g/mol
• Exact Mass: 601.14
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccn(CCC(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C27H22F7N3O5/c1-41-16-11-18(28)21(19(29)12-16)17-13-37(20-3-2-9-36(24(20)39)10-8-27(32,33)34)25(40)22(17)35-23(38)14-4-6-15(7-5-14)42-26(30)31/h2-7,9,11-12,17,22,26H,8,10,13H2,1H3,(H,35,38)/t17-,22-/m0/s1
• InChIKey: SVNFJHQGECOOTM-JTSKRJEESA-N
• XLogP: 4.62
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide (CID 169318955) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CCC(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.

What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?

The InChIKey is SVNFJHQGECOOTM-JTSKRJEESA-N. The full InChI is InChI=1S/C27H22F7N3O5/c1-41-16-11-18(28)21(19(29)12-16)17-13-37(20-3-2-9-36(24(20)39)10-8-27(32,33)34)25(40)22(17)35-23(38)14-4-6-15(7-5-14)42-26(30)31/h2-7,9,11-12,17,22,26H,8,10,13H2,1H3,(H,35,38)/t17-,22-/m0/s1.

What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide has a molecular weight of 601.48 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoropropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).