(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide

C21H20BrF3N2O2 — CID 17274002

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C21H20BrF3N2O2/c1-29-19-8-6-16(22)12-14(19)4-9-20(28)26-17-13-15(21(23,24)25)5-7-18(17)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11H2,1H3,(H,26,28)/b9-4+
InChIKeyITIKUFRQJMMECU-RUDMXATFSA-N
MW469.30 g/mol
LogP5.73
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 17274002) has the molecular formula C21H20BrF3N2O2 and a molecular weight of 469.30 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID17274002
Molecular FormulaC21H20BrF3N2O2
Molecular Weight469.30 g/mol
Exact Mass468.07
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C21H20BrF3N2O2/c1-29-19-8-6-16(22)12-14(19)4-9-20(28)26-17-13-15(21(23,24)25)5-7-18(17)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11H2,1H3,(H,26,28)/b9-4+
InChIKeyITIKUFRQJMMECU-RUDMXATFSA-N
XLogP5.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.30
LogP ≤ 55.73
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-(2,5-dimethoxyphenyl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 2444640
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-tert-butyl-2-methoxyphenyl)prop-2-enamide
CID 7935899
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3569750
2-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1422102
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 146131067
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727185
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111950
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804986
2-(2-methoxyphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7581490
3-(5-bromo-2-methoxyphenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 3303410
(E)-3-(2,4-dichlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 17115724

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide (CID 17274002) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ITIKUFRQJMMECU-RUDMXATFSA-N. The full InChI is InChI=1S/C21H20BrF3N2O2/c1-29-19-8-6-16(22)12-14(19)4-9-20(28)26-17-13-15(21(23,24)25)5-7-18(17)27-10-2-3-11-27/h4-9,12-13H,2-3,10-11H2,1H3,(H,26,28)/b9-4+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 469.30 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17274002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).