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

C20H19F3N2O — CID 170679886

IUPACN-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H]1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H19F3N2O/c1-2-19(26)24-12-14-11-15-5-3-4-6-18(15)25(13-14)17-9-7-16(8-10-17)20(21,22)23/h2-10,14H,1,11-13H2,(H,24,26)/t14-/m0/s1
InChIKeyGASWGFKBGXIXJZ-AWEZNQCLSA-N
MW360.38 g/mol
LogP4.32
Rot. Bonds4

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

N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide (PubChem CID 170679886) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
PubChem CID170679886
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC NameN-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NC[C@@H]1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H19F3N2O/c1-2-19(26)24-12-14-11-15-5-3-4-6-18(15)25(13-14)17-9-7-16(8-10-17)20(21,22)23/h2-10,14H,1,11-13H2,(H,24,26)/t14-/m0/s1
InChIKeyGASWGFKBGXIXJZ-AWEZNQCLSA-N
XLogP4.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.32
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

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-[[(6R)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945464
N-[[(6R)-2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945486
N-[[2-[[3-(nitrosomethyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-6-yl]methyl]prop-2-enamide
CID 168965809
N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167
CID 168966022
CID 168966022
3-[[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]amino]propanoic acid
CID 163236033
N-[1-(4-fluorophenyl)-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235851
2-[(3R)-3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 175994010
N-[1-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235834
N-[1-(4-chlorophenyl)-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235831

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide (CID 170679886) is N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide is C=CC(=O)NC[C@@H]1Cc2ccccc2N(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide?
The InChIKey is GASWGFKBGXIXJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-2-19(26)24-12-14-11-15-5-3-4-6-18(15)25(13-14)17-9-7-16(8-10-17)20(21,22)23/h2-10,14H,1,11-13H2,(H,24,26)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide?
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide has a molecular weight of 360.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 170679886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).