tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate

C26H31ClF3NO3 — CID 68815687

IUPACtert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(c2ccccc2OCc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31ClF3NO3/c1-25(2,3)34-24(32)12-15-31-13-10-19(11-14-31)20-6-4-5-7-23(20)33-17-18-8-9-22(27)21(16-18)26(28,29)30/h4-9,16,19H,10-15,17H2,1-3H3
InChIKeyZGDAYGKWUWQBNV-UHFFFAOYSA-N
MW497.99 g/mol
LogP6.85
Rot. Bonds7

About tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate

tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate (PubChem CID 68815687) has the molecular formula C26H31ClF3NO3 and a molecular weight of 497.99 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate
PubChem CID68815687
Molecular FormulaC26H31ClF3NO3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Nametert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC(c2ccccc2OCc2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H31ClF3NO3/c1-25(2,3)34-24(32)12-15-31-13-10-19(11-14-31)20-6-4-5-7-23(20)33-17-18-8-9-22(27)21(16-18)26(28,29)30/h4-9,16,19H,10-15,17H2,1-3H3
InChIKeyZGDAYGKWUWQBNV-UHFFFAOYSA-N
XLogP6.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.99
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate (CID 68815687) is tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC(c2ccccc2OCc2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate?
The InChIKey is ZGDAYGKWUWQBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF3NO3/c1-25(2,3)34-24(32)12-15-31-13-10-19(11-14-31)20-6-4-5-7-23(20)33-17-18-8-9-22(27)21(16-18)26(28,29)30/h4-9,16,19H,10-15,17H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate?
tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate has a molecular weight of 497.99 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]phenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 68815687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).