N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

C27H22F7N3O6 — CID 169318968

About N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide

N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169318968) has the molecular formula C27H22F7N3O6 and a molecular weight of 617.47 g/mol. Its IUPAC name is N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 169318968
• Molecular Formula: C27H22F7N3O6
• Molecular Weight: 617.47 g/mol
• Exact Mass: 617.14
• IUPAC Name: N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
• InChI: InChI=1S/C27H22F7N3O6/c1-13-7-8-37(26(30,31)12-38)25(41)22(13)36-11-17(20-18(28)9-16(42-2)10-19(20)29)21(24(36)40)35-23(39)14-3-5-15(6-4-14)43-27(32,33)34/h3-10,17,21,38H,11-12H2,1-2H3,(H,35,39)/t17-,21-/m0/s1
• InChIKey: QKVSLJSCOKVNEL-UWJYYQICSA-N
• XLogP: 3.81
• TPSA: 110.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.47
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169318968) is N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)CO)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1.

What is the InChIKey of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is QKVSLJSCOKVNEL-UWJYYQICSA-N. The full InChI is InChI=1S/C27H22F7N3O6/c1-13-7-8-37(26(30,31)12-38)25(41)22(13)36-11-17(20-18(28)9-16(42-2)10-19(20)29)21(24(36)40)35-23(39)14-3-5-15(6-4-14)43-27(32,33)34/h3-10,17,21,38H,11-12H2,1-2H3,(H,35,39)/t17-,21-/m0/s1.

What are the key properties of N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?

N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 617.47 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[1-(1,1-difluoro-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169318968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).