2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide

C36H39F3N4O2 — CID 11399357

IUPAC2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(C(Oc2ccccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C36H39F3N4O2/c1-24-22-30(27-12-17-40-18-13-27)23-25(2)33(24)35(44)42-19-11-26(3)43-20-14-29(15-21-43)34(45-32-6-4-5-16-41-32)28-7-9-31(10-8-28)36(37,38)39/h4-10,12-13,16-18,22-23,26,29,34H,11,14-15,19-21H2,1-3H3,(H,42,44)
InChIKeyMABCFTGMTBTFKI-UHFFFAOYSA-N
MW616.73 g/mol
LogP7.82
Rot. Bonds10

About 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide

2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide (PubChem CID 11399357) has the molecular formula C36H39F3N4O2 and a molecular weight of 616.73 g/mol. Its IUPAC name is 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide
PubChem CID11399357
Molecular FormulaC36H39F3N4O2
Molecular Weight616.73 g/mol
Exact Mass616.30
IUPAC Name2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide
SMILESCc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(C(Oc2ccccn2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C36H39F3N4O2/c1-24-22-30(27-12-17-40-18-13-27)23-25(2)33(24)35(44)42-19-11-26(3)43-20-14-29(15-21-43)34(45-32-6-4-5-16-41-32)28-7-9-31(10-8-28)36(37,38)39/h4-10,12-13,16-18,22-23,26,29,34H,11,14-15,19-21H2,1-3H3,(H,42,44)
InChIKeyMABCFTGMTBTFKI-UHFFFAOYSA-N
XLogP7.82
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide (CID 11399357) is 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide is Cc1cc(-c2ccncc2)cc(C)c1C(=O)NCCC(C)N1CCC(C(Oc2ccccn2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide?
The InChIKey is MABCFTGMTBTFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N4O2/c1-24-22-30(27-12-17-40-18-13-27)23-25(2)33(24)35(44)42-19-11-26(3)43-20-14-29(15-21-43)34(45-32-6-4-5-16-41-32)28-7-9-31(10-8-28)36(37,38)39/h4-10,12-13,16-18,22-23,26,29,34H,11,14-15,19-21H2,1-3H3,(H,42,44).
What are the key properties of 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide?
2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide has a molecular weight of 616.73 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-pyridin-4-yl-N-[3-[4-[pyridin-2-yloxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 11399357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).