3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide

C21H18ClF3N2O3 — CID 76884317

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H18ClF3N2O3/c22-18-7-4-16(21(23,24)25)13-15(18)3-8-19(28)26-17-5-1-14(2-6-17)20(29)27-9-11-30-12-10-27/h1-8,13H,9-12H2,(H,26,28)
InChIKeyCINZDNFECSLZLC-UHFFFAOYSA-N
MW438.83 g/mol
LogP4.48
Rot. Bonds4

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide

3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide (PubChem CID 76884317) has the molecular formula C21H18ClF3N2O3 and a molecular weight of 438.83 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
PubChem CID76884317
Molecular FormulaC21H18ClF3N2O3
Molecular Weight438.83 g/mol
Exact Mass438.10
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H18ClF3N2O3/c22-18-7-4-16(21(23,24)25)13-15(18)3-8-19(28)26-17-5-1-14(2-6-17)20(29)27-9-11-30-12-10-27/h1-8,13H,9-12H2,(H,26,28)
InChIKeyCINZDNFECSLZLC-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-iodophenyl)prop-2-enamide
CID 18809046
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 18809032
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 76871548
3-(1,5-dimethylpyrazol-4-yl)-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
CID 1223934
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
N-[4-(morpholine-4-carbonyl)phenyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833392
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55971403
(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 6213128
N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
CID 155125615
[2-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 109252168
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 33257278
5-bromo-2-chloro-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17172946

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide (CID 76884317) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide is O=C(C=Cc1cc(C(F)(F)F)ccc1Cl)Nc1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
The InChIKey is CINZDNFECSLZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3/c22-18-7-4-16(21(23,24)25)13-15(18)3-8-19(28)26-17-5-1-14(2-6-17)20(29)27-9-11-30-12-10-27/h1-8,13H,9-12H2,(H,26,28).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide?
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide has a molecular weight of 438.83 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 76884317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).