(E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C22H21F3N2O2 — CID 176734355

IUPAC(E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cccc2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H21F3N2O2/c1-15-3-2-4-17-11-12-27(14-19(15)17)21(29)13-26-20(28)10-7-16-5-8-18(9-6-16)22(23,24)25/h2-10H,11-14H2,1H3,(H,26,28)/b10-7+
InChIKeyIGGJVLCDTMWWEZ-JXMROGBWSA-N
MW402.42 g/mol
LogP3.73
Rot. Bonds4

About (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176734355) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176734355
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name(E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCc1cccc2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C22H21F3N2O2/c1-15-3-2-4-17-11-12-27(14-19(15)17)21(29)13-26-20(28)10-7-16-5-8-18(9-6-16)22(23,24)25/h2-10H,11-14H2,1H3,(H,26,28)/b10-7+
InChIKeyIGGJVLCDTMWWEZ-JXMROGBWSA-N
XLogP3.73
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 ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 176734355) is (E)-N-[2-(8-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-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cccc2c1CN(C(=O)CNC(=O)/C=C/c1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is IGGJVLCDTMWWEZ-JXMROGBWSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-15-3-2-4-17-11-12-27(14-19(15)17)21(29)13-26-20(28)10-7-16-5-8-18(9-6-16)22(23,24)25/h2-10H,11-14H2,1H3,(H,26,28)/b10-7+.
What are the key properties of (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(8-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 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176734355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).