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

C22H20F3N3O2 — CID 86279419

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(C3CCC(F)(F)CC3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H20F3N3O2/c23-17-9-14(13-5-7-22(24,25)8-6-13)1-3-16(17)20-11-30-21(29)28(20)15-2-4-18-19(10-15)27-12-26-18/h1-4,9-10,12-13,20H,5-8,11H2,(H,26,27)/t20-/m1/s1
InChIKeyXHDWTRCHEXFYIA-HXUWFJFHSA-N
MW415.42 g/mol
LogP5.69
Rot. Bonds3

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 86279419) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID86279419
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(C3CCC(F)(F)CC3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H20F3N3O2/c23-17-9-14(13-5-7-22(24,25)8-6-13)1-3-16(17)20-11-30-21(29)28(20)15-2-4-18-19(10-15)27-12-26-18/h1-4,9-10,12-13,20H,5-8,11H2,(H,26,27)/t20-/m1/s1
InChIKeyXHDWTRCHEXFYIA-HXUWFJFHSA-N
XLogP5.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one (CID 86279419) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(C3CCC(F)(F)CC3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is XHDWTRCHEXFYIA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-17-9-14(13-5-7-22(24,25)8-6-13)1-3-16(17)20-11-30-21(29)28(20)15-2-4-18-19(10-15)27-12-26-18/h1-4,9-10,12-13,20H,5-8,11H2,(H,26,27)/t20-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 415.42 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)-2-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86279419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).