(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol

C26H31ClF3NO — CID 58737453

IUPAC(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
SMILESO[C@@H](CN1CCC[C@H](CCc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClF3NO/c27-23-12-10-21(11-13-23)25(14-2-15-25)24(32)18-31-16-1-3-20(17-31)5-4-19-6-8-22(9-7-19)26(28,29)30/h6-13,20,24,32H,1-5,14-18H2/t20-,24+/m1/s1
InChIKeyCEWGLADVXDETAJ-YKSBVNFPSA-N
MW465.99 g/mol
LogP6.49
Rot. Bonds7

About (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol

(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol (PubChem CID 58737453) has the molecular formula C26H31ClF3NO and a molecular weight of 465.99 g/mol. Its IUPAC name is (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
PubChem CID58737453
Molecular FormulaC26H31ClF3NO
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC Name(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
SMILESO[C@@H](CN1CCC[C@H](CCc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClF3NO/c27-23-12-10-21(11-13-23)25(14-2-15-25)24(32)18-31-16-1-3-20(17-31)5-4-19-6-8-22(9-7-19)26(28,29)30/h6-13,20,24,32H,1-5,14-18H2/t20-,24+/m1/s1
InChIKeyCEWGLADVXDETAJ-YKSBVNFPSA-N
XLogP6.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol?
The IUPAC name of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol (CID 58737453) is (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol.
What is the SMILES notation for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol?
The canonical SMILES for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol is O[C@@H](CN1CCC[C@H](CCc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol?
The InChIKey is CEWGLADVXDETAJ-YKSBVNFPSA-N. The full InChI is InChI=1S/C26H31ClF3NO/c27-23-12-10-21(11-13-23)25(14-2-15-25)24(32)18-31-16-1-3-20(17-31)5-4-19-6-8-22(9-7-19)26(28,29)30/h6-13,20,24,32H,1-5,14-18H2/t20-,24+/m1/s1.
What are the key properties of (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol?
(1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol has a molecular weight of 465.99 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3S)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 58737453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).