1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

C26H31ClF3NO2 — CID 59277680

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESC[C@@H]1[C@H](COc2ccc(C(F)(F)F)cc2)CCCN1CC(O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClF3NO2/c1-18-19(17-33-23-11-7-21(8-12-23)26(28,29)30)4-2-15-31(18)16-24(32)25(13-3-14-25)20-5-9-22(27)10-6-20/h5-12,18-19,24,32H,2-4,13-17H2,1H3/t18-,19+,24?/m1/s1
InChIKeyLWABMPWOUUZVGG-WEAPTXNRSA-N
MW481.99 g/mol
LogP6.32
Rot. Bonds7

About 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol

1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (PubChem CID 59277680) has the molecular formula C26H31ClF3NO2 and a molecular weight of 481.99 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
PubChem CID59277680
Molecular FormulaC26H31ClF3NO2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
SMILESC[C@@H]1[C@H](COc2ccc(C(F)(F)F)cc2)CCCN1CC(O)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H31ClF3NO2/c1-18-19(17-33-23-11-7-21(8-12-23)26(28,29)30)4-2-15-31(18)16-24(32)25(13-3-14-25)20-5-9-22(27)10-6-20/h5-12,18-19,24,32H,2-4,13-17H2,1H3/t18-,19+,24?/m1/s1
InChIKeyLWABMPWOUUZVGG-WEAPTXNRSA-N
XLogP6.32
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol (CID 59277680) is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is C[C@@H]1[C@H](COc2ccc(C(F)(F)F)cc2)CCCN1CC(O)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
The InChIKey is LWABMPWOUUZVGG-WEAPTXNRSA-N. The full InChI is InChI=1S/C26H31ClF3NO2/c1-18-19(17-33-23-11-7-21(8-12-23)26(28,29)30)4-2-15-31(18)16-24(32)25(13-3-14-25)20-5-9-22(27)10-6-20/h5-12,18-19,24,32H,2-4,13-17H2,1H3/t18-,19+,24?/m1/s1.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol?
1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol has a molecular weight of 481.99 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[(2R,3R)-2-methyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 59277680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).