N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C23H26F3N2O+ — CID 74440295

IUPACN-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[N+]1(Cc2ccc(NC(=O)C=Cc3cccc(C(F)(F)F)c3)cc2)CCCCC1
InChIInChI=1S/C23H25F3N2O/c1-28(14-3-2-4-15-28)17-19-8-11-21(12-9-19)27-22(29)13-10-18-6-5-7-20(16-18)23(24,25)26/h5-13,16H,2-4,14-15,17H2,1H3/p+1
InChIKeyVLGXHFKPGYKSBJ-UHFFFAOYSA-O
MW403.47 g/mol
LogP5.49
Rot. Bonds5

About N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 74440295) has the molecular formula C23H26F3N2O+ and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID74440295
Molecular FormulaC23H26F3N2O+
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC NameN-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[N+]1(Cc2ccc(NC(=O)C=Cc3cccc(C(F)(F)F)c3)cc2)CCCCC1
InChIInChI=1S/C23H25F3N2O/c1-28(14-3-2-4-15-28)17-19-8-11-21(12-9-19)27-22(29)13-10-18-6-5-7-20(16-18)23(24,25)26/h5-13,16H,2-4,14-15,17H2,1H3/p+1
InChIKeyVLGXHFKPGYKSBJ-UHFFFAOYSA-O
XLogP5.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 74440295) is N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is C[N+]1(Cc2ccc(NC(=O)C=Cc3cccc(C(F)(F)F)c3)cc2)CCCCC1.
What is the InChIKey of N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is VLGXHFKPGYKSBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25F3N2O/c1-28(14-3-2-4-15-28)17-19-8-11-21(12-9-19)27-22(29)13-10-18-6-5-7-20(16-18)23(24,25)26/h5-13,16H,2-4,14-15,17H2,1H3/p+1.
What are the key properties of N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 403.47 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 74440295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).