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

C31H30F5N3O6 — CID 169490336

IUPACN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C31H30F5N3O6/c1-17-7-10-38(15-18-8-11-44-12-9-18)30(42)27(17)39-16-22(25-23(32)13-21(43-2)14-24(25)33)26(29(39)41)37-28(40)19-3-5-20(6-4-19)45-31(34,35)36/h3-7,10,13-14,18,22,26H,8-9,11-12,15-16H2,1-2H3,(H,37,40)/t22-,26-/m0/s1
InChIKeyQWCIMRPPLNMAQX-NVQXNPDNSA-N
MW635.59 g/mol
LogP4.70
Rot. Bonds8

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 169490336) has the molecular formula C31H30F5N3O6 and a molecular weight of 635.59 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
PubChem CID169490336
Molecular FormulaC31H30F5N3O6
Molecular Weight635.59 g/mol
Exact Mass635.21
IUPAC NameN-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)(F)F)cc2)c(F)c1
InChIInChI=1S/C31H30F5N3O6/c1-17-7-10-38(15-18-8-11-44-12-9-18)30(42)27(17)39-16-22(25-23(32)13-21(43-2)14-24(25)33)26(29(39)41)37-28(40)19-3-5-20(6-4-19)45-31(34,35)36/h3-7,10,13-14,18,22,26H,8-9,11-12,15-16H2,1-2H3,(H,37,40)/t22-,26-/m0/s1
InChIKeyQWCIMRPPLNMAQX-NVQXNPDNSA-N
XLogP4.70
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.59
LogP ≤ 54.70
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-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide (CID 169490336) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)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)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is QWCIMRPPLNMAQX-NVQXNPDNSA-N. The full InChI is InChI=1S/C31H30F5N3O6/c1-17-7-10-38(15-18-8-11-44-12-9-18)30(42)27(17)39-16-22(25-23(32)13-21(43-2)14-24(25)33)26(29(39)41)37-28(40)19-3-5-20(6-4-19)45-31(34,35)36/h3-7,10,13-14,18,22,26H,8-9,11-12,15-16H2,1-2H3,(H,37,40)/t22-,26-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide?
N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 635.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 169490336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).