ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate

C30H35F6NO4 — CID 18419690

IUPACethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2CCOC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)CC1
InChIInChI=1S/C30H35F6NO4/c1-3-39-27(38)21-9-12-37(13-10-21)18-22-11-14-40-28(26(22)20-7-5-4-6-8-20)41-19(2)23-15-24(29(31,32)33)17-25(16-23)30(34,35)36/h4-8,15-17,19,21-22,26,28H,3,9-14,18H2,1-2H3
InChIKeyVWDASHWMAWCWQL-UHFFFAOYSA-N
MW587.60 g/mol
LogP7.22
Rot. Bonds8

About ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate (PubChem CID 18419690) has the molecular formula C30H35F6NO4 and a molecular weight of 587.60 g/mol. Its IUPAC name is ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
PubChem CID18419690
Molecular FormulaC30H35F6NO4
Molecular Weight587.60 g/mol
Exact Mass587.25
IUPAC Nameethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2CCOC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)CC1
InChIInChI=1S/C30H35F6NO4/c1-3-39-27(38)21-9-12-37(13-10-21)18-22-11-14-40-28(26(22)20-7-5-4-6-8-20)41-19(2)23-15-24(29(31,32)33)17-25(16-23)30(34,35)36/h4-8,15-17,19,21-22,26,28H,3,9-14,18H2,1-2H3
InChIKeyVWDASHWMAWCWQL-UHFFFAOYSA-N
XLogP7.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate (CID 18419690) is ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2CCOC(OC(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2c2ccccc2)CC1.
What is the InChIKey of ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate?
The InChIKey is VWDASHWMAWCWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6NO4/c1-3-39-27(38)21-9-12-37(13-10-21)18-22-11-14-40-28(26(22)20-7-5-4-6-8-20)41-19(2)23-15-24(29(31,32)33)17-25(16-23)30(34,35)36/h4-8,15-17,19,21-22,26,28H,3,9-14,18H2,1-2H3.
What are the key properties of ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 18419690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).