N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide

C26H23F3N4O3 — CID 155125696

IUPACN-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1ccc(N2CCOCC2)cn1
InChIInChI=1S/C26H23F3N4O3/c27-26(28,29)20-5-2-4-19(16-20)25(35)31-21-6-1-3-18(15-21)7-10-24(34)32-23-9-8-22(17-30-23)33-11-13-36-14-12-33/h1-10,15-17H,11-14H2,(H,31,35)(H,30,32,34)/b10-7+
InChIKeyRRJKZHAFNQTWGT-JXMROGBWSA-N
MW496.49 g/mol
LogP4.84
Rot. Bonds6

About N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155125696) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID155125696
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1ccc(N2CCOCC2)cn1
InChIInChI=1S/C26H23F3N4O3/c27-26(28,29)20-5-2-4-19(16-20)25(35)31-21-6-1-3-18(15-21)7-10-24(34)32-23-9-8-22(17-30-23)33-11-13-36-14-12-33/h1-10,15-17H,11-14H2,(H,31,35)(H,30,32,34)/b10-7+
InChIKeyRRJKZHAFNQTWGT-JXMROGBWSA-N
XLogP4.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
CID 155125670
5-[3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 155125561
3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125711
N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
CID 155125615
3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125750
N-[3-[(5-morpholin-4-yl-2-pyridinyl)carbamoyl]phenyl]pyridine-3-carboxamide
CID 55634320
3-[(E)-3-oxo-3-[[5-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]-2-pyridinyl]amino]prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125546
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
3-chloro-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 38139828
(E)-N-(4-piperidin-1-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7922480
N-(5-morpholin-4-yl-2-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 38143196
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide (CID 155125696) is N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1ccc(N2CCOCC2)cn1.
What is the InChIKey of N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RRJKZHAFNQTWGT-JXMROGBWSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c27-26(28,29)20-5-2-4-19(16-20)25(35)31-21-6-1-3-18(15-21)7-10-24(34)32-23-9-8-22(17-30-23)33-11-13-36-14-12-33/h1-10,15-17H,11-14H2,(H,31,35)(H,30,32,34)/b10-7+.
What are the key properties of N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-[(5-morpholin-4-yl-2-pyridinyl)amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155125696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).