4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol

C21H23ClF3NO3 — CID 45268980

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol
SMILESO[C@@H](COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23ClF3NO3/c22-19-7-6-15(12-18(19)21(23,24)25)20(28)8-10-26(11-9-20)13-16(27)14-29-17-4-2-1-3-5-17/h1-7,12,16,27-28H,8-11,13-14H2/t16-/m1/s1
InChIKeyCZFBPJXRVVEFJL-MRXNPFEDSA-N
MW429.87 g/mol
LogP4.08
Rot. Bonds6

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

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol (PubChem CID 45268980) has the molecular formula C21H23ClF3NO3 and a molecular weight of 429.87 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol
PubChem CID45268980
Molecular FormulaC21H23ClF3NO3
Molecular Weight429.87 g/mol
Exact Mass429.13
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol
SMILESO[C@@H](COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H23ClF3NO3/c22-19-7-6-15(12-18(19)21(23,24)25)20(28)8-10-26(11-9-20)13-16(27)14-29-17-4-2-1-3-5-17/h1-7,12,16,27-28H,8-11,13-14H2/t16-/m1/s1
InChIKeyCZFBPJXRVVEFJL-MRXNPFEDSA-N
XLogP4.08
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 54.08
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)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol (CID 45268980) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol is O[C@@H](COc1ccccc1)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol?
The InChIKey is CZFBPJXRVVEFJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClF3NO3/c22-19-7-6-15(12-18(19)21(23,24)25)20(28)8-10-26(11-9-20)13-16(27)14-29-17-4-2-1-3-5-17/h1-7,12,16,27-28H,8-11,13-14H2/t16-/m1/s1.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol has a molecular weight of 429.87 g/mol, XLogP of 4.08, 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)-2-hydroxy-3-phenoxypropyl]piperidin-4-ol is sourced from PubChem (CID 45268980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).