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

C24H28F3N3O — CID 42099117

IUPAC(E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESCN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C24H28F3N3O/c1-29(23(31)8-7-20-5-3-12-28-17-20)18-21-10-14-30(15-11-21)13-9-19-4-2-6-22(16-19)24(25,26)27/h2-8,12,16-17,21H,9-11,13-15,18H2,1H3/b8-7+
InChIKeyGYYAELPKULAGNJ-BQYQJAHWSA-N
MW431.50 g/mol
LogP4.53
Rot. Bonds7

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

(E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 42099117) has the molecular formula C24H28F3N3O and a molecular weight of 431.50 g/mol. Its IUPAC name is (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide
PubChem CID42099117
Molecular FormulaC24H28F3N3O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name(E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide
SMILESCN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)/C=C/c1cccnc1
InChIInChI=1S/C24H28F3N3O/c1-29(23(31)8-7-20-5-3-12-28-17-20)18-21-10-14-30(15-11-21)13-9-19-4-2-6-22(16-19)24(25,26)27/h2-8,12,16-17,21H,9-11,13-15,18H2,1H3/b8-7+
InChIKeyGYYAELPKULAGNJ-BQYQJAHWSA-N
XLogP4.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.53
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 (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide (CID 42099117) is (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide is CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)C(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is GYYAELPKULAGNJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H28F3N3O/c1-29(23(31)8-7-20-5-3-12-28-17-20)18-21-10-14-30(15-11-21)13-9-19-4-2-6-22(16-19)24(25,26)27/h2-8,12,16-17,21H,9-11,13-15,18H2,1H3/b8-7+.
What are the key properties of (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide?
(E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 431.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-pyridin-3-yl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 42099117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).