2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide

C29H32F3N3O2 — CID 154287849

IUPAC2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCC(CCc1ncccc1C(N)=O)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H32F3N3O2/c1-20(9-14-26-25(28(33)36)8-5-17-34-26)35-18-15-22(16-19-35)27(37-24-6-3-2-4-7-24)21-10-12-23(13-11-21)29(30,31)32/h2-8,10-13,17,20,22,27H,9,14-16,18-19H2,1H3,(H2,33,36)
InChIKeyUKHULWZXIVGNND-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.05
Rot. Bonds9

About 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide

2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 154287849) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID154287849
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCC(CCc1ncccc1C(N)=O)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C29H32F3N3O2/c1-20(9-14-26-25(28(33)36)8-5-17-34-26)35-18-15-22(16-19-35)27(37-24-6-3-2-4-7-24)21-10-12-23(13-11-21)29(30,31)32/h2-8,10-13,17,20,22,27H,9,14-16,18-19H2,1H3,(H2,33,36)
InChIKeyUKHULWZXIVGNND-UHFFFAOYSA-N
XLogP6.05
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 154287849) is 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide is CC(CCc1ncccc1C(N)=O)N1CCC(C(Oc2ccccc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is UKHULWZXIVGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c1-20(9-14-26-25(28(33)36)8-5-17-34-26)35-18-15-22(16-19-35)27(37-24-6-3-2-4-7-24)21-10-12-23(13-11-21)29(30,31)32/h2-8,10-13,17,20,22,27H,9,14-16,18-19H2,1H3,(H2,33,36).
What are the key properties of 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide?
2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[phenoxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 154287849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).