(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one

C27H25F3N4O3 — CID 177380233

IUPAC(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2C1CCOCC1
InChIInChI=1S/C27H25F3N4O3/c1-14-25(15(2)37-32-14)16-3-6-23-22(11-16)31-26(33(23)17-7-9-36-10-8-17)24-13-21(30)27(35)34(24)18-4-5-19(28)20(29)12-18/h3-6,11-12,17,21,24H,7-10,13H2,1-2H3/t21-,24-/m0/s1
InChIKeyLTWLWMYSVOTFLY-URXFXBBRSA-N
MW510.52 g/mol
LogP5.75
Rot. Bonds4

About (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one

(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (PubChem CID 177380233) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
PubChem CID177380233
Molecular FormulaC27H25F3N4O3
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Name(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2C1CCOCC1
InChIInChI=1S/C27H25F3N4O3/c1-14-25(15(2)37-32-14)16-3-6-23-22(11-16)31-26(33(23)17-7-9-36-10-8-17)24-13-21(30)27(35)34(24)18-4-5-19(28)20(29)12-18/h3-6,11-12,17,21,24H,7-10,13H2,1-2H3/t21-,24-/m0/s1
InChIKeyLTWLWMYSVOTFLY-URXFXBBRSA-N
XLogP5.75
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one (CID 177380233) is (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2C1CCOCC1.
What is the InChIKey of (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
The InChIKey is LTWLWMYSVOTFLY-URXFXBBRSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-14-25(15(2)37-32-14)16-3-6-23-22(11-16)31-26(33(23)17-7-9-36-10-8-17)24-13-21(30)27(35)34(24)18-4-5-19(28)20(29)12-18/h3-6,11-12,17,21,24H,7-10,13H2,1-2H3/t21-,24-/m0/s1.
What are the key properties of (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one?
(3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one has a molecular weight of 510.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 177380233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).