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

C28H27F4N3O6 — CID 169318995

IUPACN-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOCCn1ccc(C)c(N2C[C@@H](c3ccc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O
InChIInChI=1S/C28H27F4N3O6/c1-16-10-11-34(12-13-39-2)27(38)24(16)35-15-21(20-9-8-19(40-3)14-22(20)29)23(26(35)37)33-25(36)17-4-6-18(7-5-17)41-28(30,31)32/h4-11,14,21,23H,12-13,15H2,1-3H3,(H,33,36)/t21-,23-/m0/s1
InChIKeyZGZHIGQUUKFKJB-GMAHTHKFSA-N
MW577.53 g/mol
LogP3.78
Rot. Bonds9

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

N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169318995) has the molecular formula C28H27F4N3O6 and a molecular weight of 577.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169318995
Molecular FormulaC28H27F4N3O6
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC NameN-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOCCn1ccc(C)c(N2C[C@@H](c3ccc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O
InChIInChI=1S/C28H27F4N3O6/c1-16-10-11-34(12-13-39-2)27(38)24(16)35-15-21(20-9-8-19(40-3)14-22(20)29)23(26(35)37)33-25(36)17-4-6-18(7-5-17)41-28(30,31)32/h4-11,14,21,23H,12-13,15H2,1-3H3,(H,33,36)/t21-,23-/m0/s1
InChIKeyZGZHIGQUUKFKJB-GMAHTHKFSA-N
XLogP3.78
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169318995) is N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COCCn1ccc(C)c(N2C[C@@H](c3ccc(OC)cc3F)[C@H](NC(=O)c3ccc(OC(F)(F)F)cc3)C2=O)c1=O.
What is the InChIKey of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is ZGZHIGQUUKFKJB-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H27F4N3O6/c1-16-10-11-34(12-13-39-2)27(38)24(16)35-15-21(20-9-8-19(40-3)14-22(20)29)23(26(35)37)33-25(36)17-4-6-18(7-5-17)41-28(30,31)32/h4-11,14,21,23H,12-13,15H2,1-3H3,(H,33,36)/t21-,23-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 577.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-[1-(2-methoxyethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169318995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).