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

C31H31F4N3O6 — CID 169490337

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H31F4N3O6/c1-17-7-10-37(15-18-8-11-43-12-9-18)30(41)27(17)38-16-22(25-23(32)13-21(42-2)14-24(25)33)26(29(38)40)36-28(39)19-3-5-20(6-4-19)44-31(34)35/h3-7,10,13-14,18,22,26,31H,8-9,11-12,15-16H2,1-2H3,(H,36,39)/t22-,26-/m0/s1
InChIKeyNVLZWDVMWARIQP-NVQXNPDNSA-N
MW617.60 g/mol
LogP4.40
Rot. Bonds9

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169490337) has the molecular formula C31H31F4N3O6 and a molecular weight of 617.60 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169490337
Molecular FormulaC31H31F4N3O6
Molecular Weight617.60 g/mol
Exact Mass617.21
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H31F4N3O6/c1-17-7-10-37(15-18-8-11-43-12-9-18)30(41)27(17)38-16-22(25-23(32)13-21(42-2)14-24(25)33)26(29(38)40)36-28(39)19-3-5-20(6-4-19)44-31(34)35/h3-7,10,13-14,18,22,26,31H,8-9,11-12,15-16H2,1-2H3,(H,36,39)/t22-,26-/m0/s1
InChIKeyNVLZWDVMWARIQP-NVQXNPDNSA-N
XLogP4.40
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169490337) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC4CCOCC4)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)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is NVLZWDVMWARIQP-NVQXNPDNSA-N. The full InChI is InChI=1S/C31H31F4N3O6/c1-17-7-10-37(15-18-8-11-43-12-9-18)30(41)27(17)38-16-22(25-23(32)13-21(42-2)14-24(25)33)26(29(38)40)36-28(39)19-3-5-20(6-4-19)44-31(34)35/h3-7,10,13-14,18,22,26,31H,8-9,11-12,15-16H2,1-2H3,(H,36,39)/t22-,26-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 617.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methyl-1-(oxan-4-ylmethyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169490337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).