4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one

C24H17F3N4O3 — CID 86296773

IUPAC4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccc(F)cn2)c2cc(F)ccc2F)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C24H17F3N4O3/c1-11-21(12(2)34-31-11)13-7-17(22-19(8-13)29-23(32)30-22)24(33,20-6-4-15(26)10-28-20)16-9-14(25)3-5-18(16)27/h3-10,33H,1-2H3,(H2,29,30,32)
InChIKeyWIUFLAQDCAJDPY-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.22
Rot. Bonds4

About 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one

4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one (PubChem CID 86296773) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
PubChem CID86296773
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one
SMILESCc1noc(C)c1-c1cc(C(O)(c2ccc(F)cn2)c2cc(F)ccc2F)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C24H17F3N4O3/c1-11-21(12(2)34-31-11)13-7-17(22-19(8-13)29-23(32)30-22)24(33,20-6-4-15(26)10-28-20)16-9-14(25)3-5-18(16)27/h3-10,33H,1-2H3,(H2,29,30,32)
InChIKeyWIUFLAQDCAJDPY-UHFFFAOYSA-N
XLogP4.22
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one (CID 86296773) is 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one is Cc1noc(C)c1-c1cc(C(O)(c2ccc(F)cn2)c2cc(F)ccc2F)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
The InChIKey is WIUFLAQDCAJDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c1-11-21(12(2)34-31-11)13-7-17(22-19(8-13)29-23(32)30-22)24(33,20-6-4-15(26)10-28-20)16-9-14(25)3-5-18(16)27/h3-10,33H,1-2H3,(H2,29,30,32).
What are the key properties of 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one?
4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one has a molecular weight of 466.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)-(5-fluoro-2-pyridinyl)-hydroxymethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 86296773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).