(E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C24H33F3N4O3 — CID 45106214

IUPAC(E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(CCN1CCOCC1)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H33F3N4O3/c1-29(11-12-30-13-15-34-16-14-30)21-7-9-31(10-8-21)23(33)18-28-22(32)6-5-19-3-2-4-20(17-19)24(25,26)27/h2-6,17,21H,7-16,18H2,1H3,(H,28,32)/b6-5+
InChIKeyBTXYFWVJKQOHME-AATRIKPKSA-N
MW482.55 g/mol
LogP2.09
Rot. Bonds8

About (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 45106214) has the molecular formula C24H33F3N4O3 and a molecular weight of 482.55 g/mol. Its IUPAC name is (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID45106214
Molecular FormulaC24H33F3N4O3
Molecular Weight482.55 g/mol
Exact Mass482.25
IUPAC Name(E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(CCN1CCOCC1)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H33F3N4O3/c1-29(11-12-30-13-15-34-16-14-30)21-7-9-31(10-8-21)23(33)18-28-22(32)6-5-19-3-2-4-20(17-19)24(25,26)27/h2-6,17,21H,7-16,18H2,1H3,(H,28,32)/b6-5+
InChIKeyBTXYFWVJKQOHME-AATRIKPKSA-N
XLogP2.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 45106214) is (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is CN(CCN1CCOCC1)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is BTXYFWVJKQOHME-AATRIKPKSA-N. The full InChI is InChI=1S/C24H33F3N4O3/c1-29(11-12-30-13-15-34-16-14-30)21-7-9-31(10-8-21)23(33)18-28-22(32)6-5-19-3-2-4-20(17-19)24(25,26)27/h2-6,17,21H,7-16,18H2,1H3,(H,28,32)/b6-5+.
What are the key properties of (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 482.55 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-[methyl(2-morpholin-4-ylethyl)amino]piperidin-1-yl]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 45106214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).