4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide

C27H25F4N3O6 — CID 169318967

IUPAC4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccn(CCO)c3=O)[C@H]2C)c(F)c1
InChIInChI=1S/C27H25F4N3O6/c1-14-21(22-18(28)12-17(39-2)13-19(22)29)23(32-24(36)15-5-7-16(8-6-15)40-27(30)31)26(38)34(14)20-4-3-9-33(10-11-35)25(20)37/h3-9,12-14,21,23,27,35H,10-11H2,1-2H3,(H,32,36)/t14-,21-,23-/m0/s1
InChIKeyPHWISMOWQLXGNV-BKAZIGDYSA-N
MW563.50 g/mol
LogP3.05
Rot. Bonds9

About 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169318967) has the molecular formula C27H25F4N3O6 and a molecular weight of 563.50 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169318967
Molecular FormulaC27H25F4N3O6
Molecular Weight563.50 g/mol
Exact Mass563.17
IUPAC Name4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccn(CCO)c3=O)[C@H]2C)c(F)c1
InChIInChI=1S/C27H25F4N3O6/c1-14-21(22-18(28)12-17(39-2)13-19(22)29)23(32-24(36)15-5-7-16(8-6-15)40-27(30)31)26(38)34(14)20-4-3-9-33(10-11-35)25(20)37/h3-9,12-14,21,23,27,35H,10-11H2,1-2H3,(H,32,36)/t14-,21-,23-/m0/s1
InChIKeyPHWISMOWQLXGNV-BKAZIGDYSA-N
XLogP3.05
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (CID 169318967) is 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(OC(F)F)cc3)C(=O)N(c3cccn(CCO)c3=O)[C@H]2C)c(F)c1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is PHWISMOWQLXGNV-BKAZIGDYSA-N. The full InChI is InChI=1S/C27H25F4N3O6/c1-14-21(22-18(28)12-17(39-2)13-19(22)29)23(32-24(36)15-5-7-16(8-6-15)40-27(30)31)26(38)34(14)20-4-3-9-33(10-11-35)25(20)37/h3-9,12-14,21,23,27,35H,10-11H2,1-2H3,(H,32,36)/t14-,21-,23-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 563.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-hydroxyethyl)-2-oxo-3-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169318967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).