3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C14H21F3N2O — CID 114489837

IUPAC3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCC1CCCNC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)12-5-8-19(9-6-12)13(20)4-3-11-2-1-7-18-10-11/h5,11,18H,1-4,6-10H2
InChIKeyFYGSKPNGWXPVQZ-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.49
Rot. Bonds3

About 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 114489837) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID114489837
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESO=C(CCC1CCCNC1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2O/c15-14(16,17)12-5-8-19(9-6-12)13(20)4-3-11-2-1-7-18-10-11/h5,11,18H,1-4,6-10H2
InChIKeyFYGSKPNGWXPVQZ-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexahydroisoquinolin-3(2h)-one
CID 90806750
N-[[4-fluoro-1-(3-methylbutyl)piperidin-4-yl]methyl]cyclohexene-1-carboxamide
CID 71256368
(4S)-4-(4-fluorocyclohexa-1,3-dien-1-yl)piperidin-2-one
CID 89358835
(4R)-4-[[(2,2,2-trifluoroacetyl)amino]methyl]cyclohexene-1-carboxamide
CID 89423528
(4Z)-4-[(Z)-but-2-en-2-yl]-N-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-(trifluoromethyl)hepta-4,6-dienamide
CID 176947516
2-(cyclohexen-1-yl)-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]acetamide
CID 71983936
2-[(1R)-cyclopent-2-en-1-yl]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]acetamide
CID 99823460
2-[(1S)-cyclopent-2-en-1-yl]-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]acetamide
CID 99823461
[(3R)-piperidin-3-yl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104930313
(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 104930316
[4-(aminomethyl)cyclohexyl]-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 104963835
(2-methylpiperidin-4-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106740744

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 114489837) is 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is O=C(CCC1CCCNC1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is FYGSKPNGWXPVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c15-14(16,17)12-5-8-19(9-6-12)13(20)4-3-11-2-1-7-18-10-11/h5,11,18H,1-4,6-10H2.
What are the key properties of 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 290.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 114489837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).