[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane

C27H33ClF3NO3 — CID 143089641

IUPAC[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
SMILESCC.O=C(N1CCCC(COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C25H27ClF3NO3.C2H6/c26-21-7-3-19(4-8-21)24(11-14-32-15-12-24)23(31)30-13-1-2-18(16-30)17-33-22-9-5-20(6-10-22)25(27,28)29;1-2/h3-10,18H,1-2,11-17H2;1-2H3
InChIKeyJNMIZWAJVNDFPP-UHFFFAOYSA-N
MW512.01 g/mol
LogP6.75
Rot. Bonds5

About [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane

[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane (PubChem CID 143089641) has the molecular formula C27H33ClF3NO3 and a molecular weight of 512.01 g/mol. Its IUPAC name is [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane.

Molecular Properties

Compound Name[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
PubChem CID143089641
Molecular FormulaC27H33ClF3NO3
Molecular Weight512.01 g/mol
Exact Mass511.21
IUPAC Name[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
SMILESCC.O=C(N1CCCC(COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCOCC1
InChIInChI=1S/C25H27ClF3NO3.C2H6/c26-21-7-3-19(4-8-21)24(11-14-32-15-12-24)23(31)30-13-1-2-18(16-30)17-33-22-9-5-20(6-10-22)25(27,28)29;1-2/h3-10,18H,1-2,11-17H2;1-2H3
InChIKeyJNMIZWAJVNDFPP-UHFFFAOYSA-N
XLogP6.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane?
The IUPAC name of [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane (CID 143089641) is [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane.
What is the SMILES notation for [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane?
The canonical SMILES for [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane is CC.O=C(N1CCCC(COc2ccc(C(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCOCC1.
What is the InChIKey of [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane?
The InChIKey is JNMIZWAJVNDFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO3.C2H6/c26-21-7-3-19(4-8-21)24(11-14-32-15-12-24)23(31)30-13-1-2-18(16-30)17-33-22-9-5-20(6-10-22)25(27,28)29;1-2/h3-10,18H,1-2,11-17H2;1-2H3.
What are the key properties of [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane?
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane has a molecular weight of 512.01 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane is sourced from PubChem (CID 143089641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).