4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide

C27H22F7N3O6 — CID 162437635

IUPAC4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn(CC(O)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H22F7N3O6/c1-42-15-9-17(28)21(18(29)10-15)16-11-37(19-3-2-8-36(24(19)40)12-20(38)27(32,33)34)25(41)22(16)35-23(39)13-4-6-14(7-5-13)43-26(30)31/h2-10,16,20,22,26,38H,11-12H2,1H3,(H,35,39)/t16-,20?,22-/m0/s1
InChIKeyXHDJMUKWQVCSSJ-MYTHHOGPSA-N
MW617.47 g/mol
LogP3.59
Rot. Bonds9

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide (PubChem CID 162437635) has the molecular formula C27H22F7N3O6 and a molecular weight of 617.47 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
PubChem CID162437635
Molecular FormulaC27H22F7N3O6
Molecular Weight617.47 g/mol
Exact Mass617.14
IUPAC Name4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3cccn(CC(O)C(F)(F)F)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
InChIInChI=1S/C27H22F7N3O6/c1-42-15-9-17(28)21(18(29)10-15)16-11-37(19-3-2-8-36(24(19)40)12-20(38)27(32,33)34)25(41)22(16)35-23(39)13-4-6-14(7-5-13)43-26(30)31/h2-10,16,20,22,26,38H,11-12H2,1H3,(H,35,39)/t16-,20?,22-/m0/s1
InChIKeyXHDJMUKWQVCSSJ-MYTHHOGPSA-N
XLogP3.59
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-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)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide (CID 162437635) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CC(O)C(F)(F)F)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)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
The InChIKey is XHDJMUKWQVCSSJ-MYTHHOGPSA-N. The full InChI is InChI=1S/C27H22F7N3O6/c1-42-15-9-17(28)21(18(29)10-15)16-11-37(19-3-2-8-36(24(19)40)12-20(38)27(32,33)34)25(41)22(16)35-23(39)13-4-6-14(7-5-13)43-26(30)31/h2-10,16,20,22,26,38H,11-12H2,1H3,(H,35,39)/t16-,20?,22-/m0/s1.
What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide?
4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide has a molecular weight of 617.47 g/mol, XLogP of 3.59, 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,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[2-oxo-1-(3,3,3-trifluoro-2-hydroxypropyl)-3-pyridinyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 162437635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).