3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide

C15H25F3N2O — CID 95215031

IUPAC3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide
SMILESCC(C)=CC(=O)NCC[C@H]1CCCN(CCC(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O/c1-12(2)10-14(21)19-7-5-13-4-3-8-20(11-13)9-6-15(16,17)18/h10,13H,3-9,11H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyHFXQQNBKOMFXAZ-CYBMUJFWSA-N
MW306.37 g/mol
LogP3.12
Rot. Bonds6

About 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide

3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide (PubChem CID 95215031) has the molecular formula C15H25F3N2O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide
PubChem CID95215031
Molecular FormulaC15H25F3N2O
Molecular Weight306.37 g/mol
Exact Mass306.19
IUPAC Name3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide
SMILESCC(C)=CC(=O)NCC[C@H]1CCCN(CCC(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O/c1-12(2)10-14(21)19-7-5-13-4-3-8-20(11-13)9-6-15(16,17)18/h10,13H,3-9,11H2,1-2H3,(H,19,21)/t13-/m1/s1
InChIKeyHFXQQNBKOMFXAZ-CYBMUJFWSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide (CID 95215031) is 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide is CC(C)=CC(=O)NCC[C@H]1CCCN(CCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide?
The InChIKey is HFXQQNBKOMFXAZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25F3N2O/c1-12(2)10-14(21)19-7-5-13-4-3-8-20(11-13)9-6-15(16,17)18/h10,13H,3-9,11H2,1-2H3,(H,19,21)/t13-/m1/s1.
What are the key properties of 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide?
3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide has a molecular weight of 306.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(3R)-1-(3,3,3-trifluoropropyl)piperidin-3-yl]ethyl]but-2-enamide is sourced from PubChem (CID 95215031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).