2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one

C27H20F3N5O2 — CID 137483701

IUPAC2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one
SMILESO=C1COC(c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)N1CCc1cc2[nH]cnc2cc1F
InChIInChI=1S/C27H20F3N5O2/c28-18-3-1-16(2-4-18)26-21(13-35(33-26)20-7-5-19(29)6-8-20)27-34(25(36)14-37-27)10-9-17-11-23-24(12-22(17)30)32-15-31-23/h1-8,11-13,15,27H,9-10,14H2,(H,31,32)
InChIKeyUKIIKHJQRIEWDQ-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.93
Rot. Bonds6

About 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one

2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one (PubChem CID 137483701) has the molecular formula C27H20F3N5O2 and a molecular weight of 503.48 g/mol. Its IUPAC name is 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one
PubChem CID137483701
Molecular FormulaC27H20F3N5O2
Molecular Weight503.48 g/mol
Exact Mass503.16
IUPAC Name2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one
SMILESO=C1COC(c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)N1CCc1cc2[nH]cnc2cc1F
InChIInChI=1S/C27H20F3N5O2/c28-18-3-1-16(2-4-18)26-21(13-35(33-26)20-7-5-19(29)6-8-20)27-34(25(36)14-37-27)10-9-17-11-23-24(12-22(17)30)32-15-31-23/h1-8,11-13,15,27H,9-10,14H2,(H,31,32)
InChIKeyUKIIKHJQRIEWDQ-UHFFFAOYSA-N
XLogP4.93
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one?
The IUPAC name of 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one (CID 137483701) is 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one.
What is the SMILES notation for 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one?
The canonical SMILES for 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one is O=C1COC(c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)N1CCc1cc2[nH]cnc2cc1F.
What is the InChIKey of 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one?
The InChIKey is UKIIKHJQRIEWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c28-18-3-1-16(2-4-18)26-21(13-35(33-26)20-7-5-19(29)6-8-20)27-34(25(36)14-37-27)10-9-17-11-23-24(12-22(17)30)32-15-31-23/h1-8,11-13,15,27H,9-10,14H2,(H,31,32).
What are the key properties of 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one?
2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one has a molecular weight of 503.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-3-[2-(6-fluoro-3H-benzimidazol-5-yl)ethyl]-1,3-oxazolidin-4-one is sourced from PubChem (CID 137483701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).