N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene

C23H25F3N2O4 — CID 168905269

IUPACN-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene
SMILESC=CC.O=CNCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CO)C=CCN2
InChIInChI=1S/C20H19F3N2O4.C3H6/c21-20(22,23)29-14-5-3-12(4-6-14)16-8-13(9-24-11-27)18(17(28)10-26)15-2-1-7-25-19(15)16;1-3-2/h1-6,8,11,17,25-26,28H,7,9-10H2,(H,24,27);3H,1H2,2H3
InChIKeyCIYDFGZZEKOGOE-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.15
Rot. Bonds7

About N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene

N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene (PubChem CID 168905269) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene.

Molecular Properties

Compound NameN-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene
PubChem CID168905269
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC NameN-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene
SMILESC=CC.O=CNCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CO)C=CCN2
InChIInChI=1S/C20H19F3N2O4.C3H6/c21-20(22,23)29-14-5-3-12(4-6-14)16-8-13(9-24-11-27)18(17(28)10-26)15-2-1-7-25-19(15)16;1-3-2/h1-6,8,11,17,25-26,28H,7,9-10H2,(H,24,27);3H,1H2,2H3
InChIKeyCIYDFGZZEKOGOE-UHFFFAOYSA-N
XLogP4.15
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-cyano-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]prop-2-enamide
CID 168904929
N-[[2-(hydroxymethyl)-3-propyl-5-[4-(trifluoromethoxy)phenyl]benzene-4-id-1-yl]methyl]formamide;prop-1-ene;uranium(2+)
CID 168904978
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
tert-butyl N-[[8-(1,2-dihydroxyethyl)-5-[4-(trifluoromethoxy)phenyl]quinolin-7-yl]methyl]carbamate
CID 168825312
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
N-[[7-[(1R)-1,2-dihydroxyethyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-6-yl]methyl]-N-methylprop-2-enamide
CID 168825452
1-[2-[but-1-ynyl(difluoromethyl)amino]-3-methyl-6-(methylaminomethyl)-4-[4-(trifluoromethoxy)phenyl]phenyl]ethane-1,2-diol;ethane
CID 168905180
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]carbamate
CID 168825643
tert-butyl N-[[5-ethenyl-8-[4-(trifluoromethoxy)phenyl]quinolin-6-yl]methyl]carbamate
CID 168825420
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
1-[6-iodo-4-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-7-yl]ethane-1,2-diol
CID 168825215

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene?
The IUPAC name of N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene (CID 168905269) is N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene.
What is the SMILES notation for N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene?
The canonical SMILES for N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene is C=CC.O=CNCc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C(O)CO)C=CCN2.
What is the InChIKey of N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene?
The InChIKey is CIYDFGZZEKOGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4.C3H6/c21-20(22,23)29-14-5-3-12(4-6-14)16-8-13(9-24-11-27)18(17(28)10-26)15-2-1-7-25-19(15)16;1-3-2/h1-6,8,11,17,25-26,28H,7,9-10H2,(H,24,27);3H,1H2,2H3.
What are the key properties of N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene?
N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene has a molecular weight of 450.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,2-dihydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]-1,2-dihydroquinolin-6-yl]methyl]formamide;prop-1-ene is sourced from PubChem (CID 168905269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).