N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide

C20H16F3N3O — CID 163235790

IUPACN-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1Cc2c(C#N)cccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H16F3N3O/c1-2-19(27)25-15-10-17-13(11-24)4-3-5-18(17)26(12-15)16-8-6-14(7-9-16)20(21,22)23/h2-9,15H,1,10,12H2,(H,25,27)
InChIKeyCRXGNIGOLGPWSZ-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.94
Rot. Bonds3

About N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide

N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide (PubChem CID 163235790) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
PubChem CID163235790
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC NameN-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1Cc2c(C#N)cccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H16F3N3O/c1-2-19(27)25-15-10-17-13(11-24)4-3-5-18(17)26(12-15)16-8-6-14(7-9-16)20(21,22)23/h2-9,15H,1,10,12H2,(H,25,27)
InChIKeyCRXGNIGOLGPWSZ-UHFFFAOYSA-N
XLogP3.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.94
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

2-[(3R)-3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 175994010
N-[5-[(3-fluorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235976
N-[5-(morpholin-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235786
N-[1-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235851
N-[1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235834
tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 163236042
N-[1-(4-chlorophenyl)-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235831
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
CID 170679886
N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
CID 172543060
N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
CID 172543276
N-(2-cyanophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188756
N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?
The IUPAC name of N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide (CID 163235790) is N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?
The canonical SMILES for N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide is C=CC(=O)NC1Cc2c(C#N)cccc2N(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?
The InChIKey is CRXGNIGOLGPWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-2-19(27)25-15-10-17-13(11-24)4-3-5-18(17)26(12-15)16-8-6-14(7-9-16)20(21,22)23/h2-9,15H,1,10,12H2,(H,25,27).
What are the key properties of N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide?
N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide has a molecular weight of 371.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide is sourced from PubChem (CID 163235790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).