5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide

C27H33F4N3O2 — CID 166797262

IUPAC5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
SMILESCC(C)C1(C(=O)NCc2cncc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C27H33F4N3O2/c1-18(2)26(25(35)33-15-19-13-22(16-32-14-19)27(29,30)31)10-7-24(17-36-26)34-11-8-21(9-12-34)20-3-5-23(28)6-4-20/h3-6,13-14,16,18,21,24H,7-12,15,17H2,1-2H3,(H,33,35)
InChIKeyMKOQUWBOKUKDOL-UHFFFAOYSA-N
MW507.57 g/mol
LogP5.31
Rot. Bonds6

About 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide

5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide (PubChem CID 166797262) has the molecular formula C27H33F4N3O2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
PubChem CID166797262
Molecular FormulaC27H33F4N3O2
Molecular Weight507.57 g/mol
Exact Mass507.25
IUPAC Name5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
SMILESCC(C)C1(C(=O)NCc2cncc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C27H33F4N3O2/c1-18(2)26(25(35)33-15-19-13-22(16-32-14-19)27(29,30)31)10-7-24(17-36-26)34-11-8-21(9-12-34)20-3-5-23(28)6-4-20/h3-6,13-14,16,18,21,24H,7-12,15,17H2,1-2H3,(H,33,35)
InChIKeyMKOQUWBOKUKDOL-UHFFFAOYSA-N
XLogP5.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide?
The IUPAC name of 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide (CID 166797262) is 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide.
What is the SMILES notation for 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide?
The canonical SMILES for 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide is CC(C)C1(C(=O)NCc2cncc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1.
What is the InChIKey of 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide?
The InChIKey is MKOQUWBOKUKDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O2/c1-18(2)26(25(35)33-15-19-13-22(16-32-14-19)27(29,30)31)10-7-24(17-36-26)34-11-8-21(9-12-34)20-3-5-23(28)6-4-20/h3-6,13-14,16,18,21,24H,7-12,15,17H2,1-2H3,(H,33,35).
What are the key properties of 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide?
5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide is sourced from PubChem (CID 166797262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).