3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C23H25F3N2O3 — CID 78835853

IUPAC3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCc1cccc(CCCOC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C23H25F3N2O3/c1-16-4-2-5-20(27-16)6-3-15-31-22(30)18-11-13-28(14-12-18)21(29)17-7-9-19(10-8-17)23(24,25)26/h2,4-5,7-10,18H,3,6,11-15H2,1H3
InChIKeySVMMZGSFTQWUDP-UHFFFAOYSA-N
MW434.46 g/mol
LogP4.44
Rot. Bonds6

About 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 78835853) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID78835853
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCc1cccc(CCCOC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C23H25F3N2O3/c1-16-4-2-5-20(27-16)6-3-15-31-22(30)18-11-13-28(14-12-18)21(29)17-7-9-19(10-8-17)23(24,25)26/h2,4-5,7-10,18H,3,6,11-15H2,1H3
InChIKeySVMMZGSFTQWUDP-UHFFFAOYSA-N
XLogP4.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42933128
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793
[(2S)-1-amino-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543591
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543833
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508382
(2R)-N-[(6-methyl-2-pyridinyl)methyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42438455
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
cyclohexyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55486099
4-methylpentyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91712006
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 78835853) is 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is Cc1cccc(CCCOC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is SVMMZGSFTQWUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c1-16-4-2-5-20(27-16)6-3-15-31-22(30)18-11-13-28(14-12-18)21(29)17-7-9-19(10-8-17)23(24,25)26/h2,4-5,7-10,18H,3,6,11-15H2,1H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 434.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 78835853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).