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

C22H21F2N3O2 — CID 90421897

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(C3CCC(F)(F)CC3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H21F2N3O2/c23-22(24)9-7-15(8-10-22)14-1-3-16(4-2-14)20-12-29-21(28)27(20)17-5-6-18-19(11-17)26-13-25-18/h1-6,11,13,15,20H,7-10,12H2,(H,25,26)/t20-/m1/s1
InChIKeyFLEBUSLQFOYZHY-HXUWFJFHSA-N
MW397.43 g/mol
LogP5.55
Rot. Bonds3

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 90421897) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID90421897
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(C3CCC(F)(F)CC3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H21F2N3O2/c23-22(24)9-7-15(8-10-22)14-1-3-16(4-2-14)20-12-29-21(28)27(20)17-5-6-18-19(11-17)26-13-25-18/h1-6,11,13,15,20H,7-10,12H2,(H,25,26)/t20-/m1/s1
InChIKeyFLEBUSLQFOYZHY-HXUWFJFHSA-N
XLogP5.55
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.55
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)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one (CID 90421897) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(C3CCC(F)(F)CC3)cc2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is FLEBUSLQFOYZHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-22(24)9-7-15(8-10-22)14-1-3-16(4-2-14)20-12-29-21(28)27(20)17-5-6-18-19(11-17)26-13-25-18/h1-6,11,13,15,20H,7-10,12H2,(H,25,26)/t20-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4,4-difluorocyclohexyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 397.43 g/mol, XLogP of 5.55, 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)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90421897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).