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

C31H28F6N4O7 — CID 169319107

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)C(=O)N4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H28F6N4O7/c1-16-7-8-41(31(36,37)29(45)39-9-11-47-12-10-39)28(44)25(16)40-15-20(23-21(32)13-19(46-2)14-22(23)33)24(27(40)43)38-26(42)17-3-5-18(6-4-17)48-30(34)35/h3-8,13-14,20,24,30H,9-12,15H2,1-2H3,(H,38,42)/t20-,24-/m0/s1
InChIKeySKPKTTBGDNMEOL-RDPSFJRHSA-N
MW682.57 g/mol
LogP3.38
Rot. Bonds9

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

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319107) has the molecular formula C31H28F6N4O7 and a molecular weight of 682.57 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319107
Molecular FormulaC31H28F6N4O7
Molecular Weight682.57 g/mol
Exact Mass682.19
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)C(=O)N4CCOCC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C31H28F6N4O7/c1-16-7-8-41(31(36,37)29(45)39-9-11-47-12-10-39)28(44)25(16)40-15-20(23-21(32)13-19(46-2)14-22(23)33)24(27(40)43)38-26(42)17-3-5-18(6-4-17)48-30(34)35/h3-8,13-14,20,24,30H,9-12,15H2,1-2H3,(H,38,42)/t20-,24-/m0/s1
InChIKeySKPKTTBGDNMEOL-RDPSFJRHSA-N
XLogP3.38
TPSA119.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-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-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-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-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319107) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-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-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-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-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(C(F)(F)C(=O)N4CCOCC4)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-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is SKPKTTBGDNMEOL-RDPSFJRHSA-N. The full InChI is InChI=1S/C31H28F6N4O7/c1-16-7-8-41(31(36,37)29(45)39-9-11-47-12-10-39)28(44)25(16)40-15-20(23-21(32)13-19(46-2)14-22(23)33)24(27(40)43)38-26(42)17-3-5-18(6-4-17)48-30(34)35/h3-8,13-14,20,24,30H,9-12,15H2,1-2H3,(H,38,42)/t20-,24-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 682.57 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).