(3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol

C20H16ClF3N2O2 — CID 66724027

IUPAC(3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESO[C@]1(c2ccc(F)c(F)c2)CCNC[C@H]1c1cc(-c2ccc(F)cc2Cl)on1
InChIInChI=1S/C20H16ClF3N2O2/c21-15-8-12(22)2-3-13(15)19-9-18(26-28-19)14-10-25-6-5-20(14,27)11-1-4-16(23)17(24)7-11/h1-4,7-9,14,25,27H,5-6,10H2/t14-,20-/m0/s1
InChIKeyHTCAIQYEGYATOA-XOBRGWDASA-N
MW408.81 g/mol
LogP4.38
Rot. Bonds3

About (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol

(3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol (PubChem CID 66724027) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol
PubChem CID66724027
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name(3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol
SMILESO[C@]1(c2ccc(F)c(F)c2)CCNC[C@H]1c1cc(-c2ccc(F)cc2Cl)on1
InChIInChI=1S/C20H16ClF3N2O2/c21-15-8-12(22)2-3-13(15)19-9-18(26-28-19)14-10-25-6-5-20(14,27)11-1-4-16(23)17(24)7-11/h1-4,7-9,14,25,27H,5-6,10H2/t14-,20-/m0/s1
InChIKeyHTCAIQYEGYATOA-XOBRGWDASA-N
XLogP4.38
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The IUPAC name of (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol (CID 66724027) is (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol is O[C@]1(c2ccc(F)c(F)c2)CCNC[C@H]1c1cc(-c2ccc(F)cc2Cl)on1.
What is the InChIKey of (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
The InChIKey is HTCAIQYEGYATOA-XOBRGWDASA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c21-15-8-12(22)2-3-13(15)19-9-18(26-28-19)14-10-25-6-5-20(14,27)11-1-4-16(23)17(24)7-11/h1-4,7-9,14,25,27H,5-6,10H2/t14-,20-/m0/s1.
What are the key properties of (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol?
(3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol has a molecular weight of 408.81 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[5-(2-chloro-4-fluorophenyl)-1,2-oxazol-3-yl]-4-(3,4-difluorophenyl)piperidin-4-ol is sourced from PubChem (CID 66724027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).