N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C23H26F3N3O — CID 76878807

IUPACN-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)C=Cc1ccc(C(F)(F)F)cc1)C1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C23H26F3N3O/c1-28(22(30)10-7-18-5-8-19(9-6-18)23(24,25)26)21-12-16-29(17-13-21)15-11-20-4-2-3-14-27-20/h2-10,14,21H,11-13,15-17H2,1H3
InChIKeyDCFSAQTWCWGDTN-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.28
Rot. Bonds6

About N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 76878807) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID76878807
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC NameN-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C(=O)C=Cc1ccc(C(F)(F)F)cc1)C1CCN(CCc2ccccn2)CC1
InChIInChI=1S/C23H26F3N3O/c1-28(22(30)10-7-18-5-8-19(9-6-18)23(24,25)26)21-12-16-29(17-13-21)15-11-20-4-2-3-14-27-20/h2-10,14,21H,11-13,15-17H2,1H3
InChIKeyDCFSAQTWCWGDTN-UHFFFAOYSA-N
XLogP4.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 76878807) is N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(C(=O)C=Cc1ccc(C(F)(F)F)cc1)C1CCN(CCc2ccccn2)CC1.
What is the InChIKey of N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DCFSAQTWCWGDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-28(22(30)10-7-18-5-8-19(9-6-18)23(24,25)26)21-12-16-29(17-13-21)15-11-20-4-2-3-14-27-20/h2-10,14,21H,11-13,15-17H2,1H3.
What are the key properties of N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 417.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(2-pyridin-2-ylethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76878807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).