4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride

C22H22Cl2F4N2O2 — CID 13207832

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride
SMILESCl.OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H21ClF4N2O2.ClH/c23-18-6-3-14(12-17(18)22(25,26)27)21(30)7-10-29(11-8-21)9-1-2-19-16-5-4-15(24)13-20(16)31-28-19;/h3-6,12-13,30H,1-2,7-11H2;1H
InChIKeyWKHBIOOKRGPPOU-UHFFFAOYSA-N
MW493.33 g/mol
LogP5.98
Rot. Bonds5

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride (PubChem CID 13207832) has the molecular formula C22H22Cl2F4N2O2 and a molecular weight of 493.33 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride
PubChem CID13207832
Molecular FormulaC22H22Cl2F4N2O2
Molecular Weight493.33 g/mol
Exact Mass492.10
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride
SMILESCl.OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCc2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H21ClF4N2O2.ClH/c23-18-6-3-14(12-17(18)22(25,26)27)21(30)7-10-29(11-8-21)9-1-2-19-16-5-4-15(24)13-20(16)31-28-19;/h3-6,12-13,30H,1-2,7-11H2;1H
InChIKeyWKHBIOOKRGPPOU-UHFFFAOYSA-N
XLogP5.98
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.33
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride (CID 13207832) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride is Cl.OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCc2noc3cc(F)ccc23)CC1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride?
The InChIKey is WKHBIOOKRGPPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N2O2.ClH/c23-18-6-3-14(12-17(18)22(25,26)27)21(30)7-10-29(11-8-21)9-1-2-19-16-5-4-15(24)13-20(16)31-28-19;/h3-6,12-13,30H,1-2,7-11H2;1H.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride has a molecular weight of 493.33 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-4-ol;hydrochloride is sourced from PubChem (CID 13207832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).