7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one

C29H32F3N3O2 — CID 58456835

IUPAC7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one
SMILESO=C(CCCCCCc1ccncc1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)23-7-9-24(10-8-23)35-19-15-25(16-20-35)37-26-11-12-27(34-21-26)28(36)6-4-2-1-3-5-22-13-17-33-18-14-22/h7-14,17-18,21,25H,1-6,15-16,19-20H2
InChIKeySAQBDWBOLBKOPI-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.92
Rot. Bonds11

About 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one

7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one (PubChem CID 58456835) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one.

Molecular Properties

Compound Name7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one
PubChem CID58456835
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one
SMILESO=C(CCCCCCc1ccncc1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C29H32F3N3O2/c30-29(31,32)23-7-9-24(10-8-23)35-19-15-25(16-20-35)37-26-11-12-27(34-21-26)28(36)6-4-2-1-3-5-22-13-17-33-18-14-22/h7-14,17-18,21,25H,1-6,15-16,19-20H2
InChIKeySAQBDWBOLBKOPI-UHFFFAOYSA-N
XLogP6.92
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one with MolForge

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Related Compounds

1-[4-[3-[4-(Pyridine-2-carbonyl)piperazin-1-yl]propoxy]phenyl]hexan-1-one
CID 44304376
5-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylpyridine-2-carboxamide
CID 162661975
(3-fluorophenyl)-[3-[(3-fluorophenyl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 68104887
Pyridin-2-yl(4-(3-(pyridin-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 59374257
N-(4-piperidin-3-ylphenyl)-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 67241653
(3-ethoxy-6-methylpyridin-2-yl)((2S,3R)-2-methyl-3-((5-(trifluoromethyl)pyridin-2-yl)oxy)piperidin-1-yl)methanone
CID 117630025
US9790230, Example 51
CID 118695705
5-((3,5-Difluorobenzyl)oxy)-4-(4-fluorophenyl)picolinamide
CID 122539591
4-(4-Fluorophenyl)-5-((1-((2-(trifluoromethyl)pyridin-4-yl)oxy)propan-2-yl)oxy)picolinamide
CID 122539597
4-(2-Fluoro-4-methoxyphenyl)-5-((6-methylpyridin-3-yl)methoxy)picolinamide
CID 122539601
4-(4-Fluorophenyl)-5-(2-((2-(trifluoromethyl)pyridin-4-yl)oxy)ethoxy)picolinamide
CID 122539626
5-((3,5-Difluorobenzyl)oxy)-4-(2-fluoro-4-methoxyphenyl)picolinamide
CID 122539641

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one?
The IUPAC name of 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one (CID 58456835) is 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one.
What is the SMILES notation for 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one?
The canonical SMILES for 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one is O=C(CCCCCCc1ccncc1)c1ccc(OC2CCN(c3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one?
The InChIKey is SAQBDWBOLBKOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c30-29(31,32)23-7-9-24(10-8-23)35-19-15-25(16-20-35)37-26-11-12-27(34-21-26)28(36)6-4-2-1-3-5-22-13-17-33-18-14-22/h7-14,17-18,21,25H,1-6,15-16,19-20H2.
What are the key properties of 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one?
7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one has a molecular weight of 511.59 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-4-yl-1-[5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-2-pyridinyl]heptan-1-one is sourced from PubChem (CID 58456835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).