4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol

C21H22ClF4NO3 — CID 45268046

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol
SMILESO[C@@H](COc1ccc(F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22ClF4NO3/c22-19-6-1-14(11-18(19)21(24,25)26)20(29)7-9-27(10-8-20)12-16(28)13-30-17-4-2-15(23)3-5-17/h1-6,11,16,28-29H,7-10,12-13H2/t16-/m1/s1
InChIKeyDFLZWXVATHYHLB-MRXNPFEDSA-N
MW447.86 g/mol
LogP4.22
Rot. Bonds6

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol (PubChem CID 45268046) has the molecular formula C21H22ClF4NO3 and a molecular weight of 447.86 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol
PubChem CID45268046
Molecular FormulaC21H22ClF4NO3
Molecular Weight447.86 g/mol
Exact Mass447.12
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol
SMILESO[C@@H](COc1ccc(F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H22ClF4NO3/c22-19-6-1-14(11-18(19)21(24,25)26)20(29)7-9-27(10-8-20)12-16(28)13-30-17-4-2-15(23)3-5-17/h1-6,11,16,28-29H,7-10,12-13H2/t16-/m1/s1
InChIKeyDFLZWXVATHYHLB-MRXNPFEDSA-N
XLogP4.22
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol (CID 45268046) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol is O[C@@H](COc1ccc(F)cc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is DFLZWXVATHYHLB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22ClF4NO3/c22-19-6-1-14(11-18(19)21(24,25)26)20(29)7-9-27(10-8-20)12-16(28)13-30-17-4-2-15(23)3-5-17/h1-6,11,16,28-29H,7-10,12-13H2/t16-/m1/s1.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 447.86 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 45268046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).