(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H23F3N2O2 — CID 59095704

IUPAC(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H23F3N2O2/c1-16(18-3-2-4-20(15-18)27-11-13-29-14-12-27)26-21(28)10-7-17-5-8-19(9-6-17)22(23,24)25/h2-10,15-16H,11-14H2,1H3,(H,26,28)/b10-7+/t16-/m0/s1
InChIKeyJQWUSIMCQNPJEI-JCVNQNCUSA-N
MW404.43 g/mol
LogP4.43
Rot. Bonds5

About (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 59095704) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID59095704
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H23F3N2O2/c1-16(18-3-2-4-20(15-18)27-11-13-29-14-12-27)26-21(28)10-7-17-5-8-19(9-6-17)22(23,24)25/h2-10,15-16H,11-14H2,1H3,(H,26,28)/b10-7+/t16-/m0/s1
InChIKeyJQWUSIMCQNPJEI-JCVNQNCUSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.43
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

(S)-N-[1-(3-morpholin-4-yl-phenyl)-ethyl]-3-phenyl-acrylamide
CID 9949648
N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 764686
4-methyl-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide
CID 2221314
N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 70681458
N-(4-Trifluoromethylphenylmethyl)-3-[2-[4-(2-phenylphenyl)piperazin-1-yl]ethoxy]propanamide
CID 74538690
N-(3-((1-(1-(pentan-2-yl)piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)ureido)methyl)phenyl)acrylamide
CID 126711573
2-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 291811
1-ethyl-N-(4-methyl-3-(1-methyl-5-morpholino-6-oxo-1,6-dihydropyridin-3-yl)phenyl)-6-oxo-5-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide
CID 90407968
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90408293
N-[3-(difluoromethyl)phenyl]-4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxopyridin-4-yl)benzamide
CID 90461294
N-[3-(difluoromethyl)phenyl]-4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)benzamide
CID 90461500
4-methyl-3-(1-methyl-2-morpholin-4-yl-6-oxopyridin-4-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90463152

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 59095704) is (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1cccc(N2CCOCC2)c1.
What is the InChIKey of (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JQWUSIMCQNPJEI-JCVNQNCUSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-16(18-3-2-4-20(15-18)27-11-13-29-14-12-27)26-21(28)10-7-17-5-8-19(9-6-17)22(23,24)25/h2-10,15-16H,11-14H2,1H3,(H,26,28)/b10-7+/t16-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 404.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 59095704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).