(4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one

C20H14F3N5O2 — CID 172563092

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H14F3N5O2/c21-15-5-11(12-7-26-27(8-12)19(22)23)1-3-14(15)18-9-30-20(29)28(18)13-2-4-16-17(6-13)25-10-24-16/h1-8,10,18-19H,9H2,(H,24,25)/t18-/m1/s1
InChIKeyPYSAWOOKENFOGC-GOSISDBHSA-N
MW413.36 g/mol
LogP4.66
Rot. Bonds4

About (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 172563092) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID172563092
Molecular FormulaC20H14F3N5O2
Molecular Weight413.36 g/mol
Exact Mass413.11
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H14F3N5O2/c21-15-5-11(12-7-26-27(8-12)19(22)23)1-3-14(15)18-9-30-20(29)28(18)13-2-4-16-17(6-13)25-10-24-16/h1-8,10,18-19H,9H2,(H,24,25)/t18-/m1/s1
InChIKeyPYSAWOOKENFOGC-GOSISDBHSA-N
XLogP4.66
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 172563095
(4S)-3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[1-(fluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 172563086
(4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one
CID 170403461
3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
CID 118692963
3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one
CID 172563059
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229114
2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile
CID 86279352
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 50939051
(4S)-3-(3H-benzimidazol-5-yl)-4-(3-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 58229168
3-(3H-benzimidazol-5-yl)-4-(3-piperidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 67036307
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one
CID 170400617

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one (CID 172563092) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is PYSAWOOKENFOGC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-15-5-11(12-7-26-27(8-12)19(22)23)1-3-14(15)18-9-30-20(29)28(18)13-2-4-16-17(6-13)25-10-24-16/h1-8,10,18-19H,9H2,(H,24,25)/t18-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 413.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 172563092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).