4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol

C23H27ClF3NO3 — CID 45269782

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol
SMILESCc1cccc(C)c1OC[C@H](O)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27ClF3NO3/c1-15-4-3-5-16(2)21(15)31-14-18(29)13-28-10-8-22(30,9-11-28)17-6-7-20(24)19(12-17)23(25,26)27/h3-7,12,18,29-30H,8-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyNFPOOECEWLXAAQ-GOSISDBHSA-N
MW457.92 g/mol
LogP4.70
Rot. Bonds6

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol

4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol (PubChem CID 45269782) has the molecular formula C23H27ClF3NO3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol
PubChem CID45269782
Molecular FormulaC23H27ClF3NO3
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol
SMILESCc1cccc(C)c1OC[C@H](O)CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27ClF3NO3/c1-15-4-3-5-16(2)21(15)31-14-18(29)13-28-10-8-22(30,9-11-28)17-6-7-20(24)19(12-17)23(25,26)27/h3-7,12,18,29-30H,8-11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyNFPOOECEWLXAAQ-GOSISDBHSA-N
XLogP4.70
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.92
LogP ≤ 54.70
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-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol (CID 45269782) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol is Cc1cccc(C)c1OC[C@H](O)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-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is NFPOOECEWLXAAQ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27ClF3NO3/c1-15-4-3-5-16(2)21(15)31-14-18(29)13-28-10-8-22(30,9-11-28)17-6-7-20(24)19(12-17)23(25,26)27/h3-7,12,18,29-30H,8-11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol?
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 457.92 g/mol, XLogP of 4.70, 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-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 45269782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).