ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate

C22H29F3N2O4 — CID 45170683

IUPACethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-2-30-19(28)21(15-18-5-3-4-14-31-18)10-12-27(13-11-21)20(29)26-17-8-6-16(7-9-17)22(23,24)25/h6-9,18H,2-5,10-15H2,1H3,(H,26,29)
InChIKeyXHUBUMMMEBRNQX-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.84
Rot. Bonds5

About ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate

ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate (PubChem CID 45170683) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate
PubChem CID45170683
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Nameethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H29F3N2O4/c1-2-30-19(28)21(15-18-5-3-4-14-31-18)10-12-27(13-11-21)20(29)26-17-8-6-16(7-9-17)22(23,24)25/h6-9,18H,2-5,10-15H2,1H3,(H,26,29)
InChIKeyXHUBUMMMEBRNQX-UHFFFAOYSA-N
XLogP4.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate (CID 45170683) is ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate is CCOC(=O)C1(CC2CCCCO2)CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate?
The InChIKey is XHUBUMMMEBRNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c1-2-30-19(28)21(15-18-5-3-4-14-31-18)10-12-27(13-11-21)20(29)26-17-8-6-16(7-9-17)22(23,24)25/h6-9,18H,2-5,10-15H2,1H3,(H,26,29).
What are the key properties of ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate?
ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(oxan-2-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 45170683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).