(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H21F3N2O2 — CID 176734344

IUPAC(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C22H21F3N2O2/c1-15-13-27(14-17-4-2-3-5-19(15)17)21(29)12-26-20(28)11-8-16-6-9-18(10-7-16)22(23,24)25/h2-11,15H,12-14H2,1H3,(H,26,28)/b11-8+
InChIKeyDSZFALBUJPIMEI-DHZHZOJOSA-N
MW402.42 g/mol
LogP3.98
Rot. Bonds4

About (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734344) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734344
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1CN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)Cc2ccccc21
InChIInChI=1S/C22H21F3N2O2/c1-15-13-27(14-17-4-2-3-5-19(15)17)21(29)12-26-20(28)11-8-16-6-9-18(10-7-16)22(23,24)25/h2-11,15H,12-14H2,1H3,(H,26,28)/b11-8+
InChIKeyDSZFALBUJPIMEI-DHZHZOJOSA-N
XLogP3.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354
(E)-N-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761320
tert-butyl 2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 176761346
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]prop-2-enamide
CID 86881651
tert-butyl 5-fluoro-2-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 169107890
(E)-N-[2-(2-methoxy-6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734310
(E)-N-[2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734286
4-methyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110750023
2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111436137
2-methyl-N-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 154420717
(E)-N-[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176734230

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734344) is (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC1CN(C(=O)CNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)Cc2ccccc21.
What is the InChIKey of (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DSZFALBUJPIMEI-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-15-13-27(14-17-4-2-3-5-19(15)17)21(29)12-26-20(28)11-8-16-6-9-18(10-7-16)22(23,24)25/h2-11,15H,12-14H2,1H3,(H,26,28)/b11-8+.
What are the key properties of (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 402.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).