methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen

C22H22F3N3O3 — CID 168904531

IUPACmethyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen
SMILESCCC1=CN(C)c2c(C#N)c(NC(=O)OC)cc(-c3ccc(OC(F)(F)F)cc3)c2C1.[H][H]
InChIInChI=1S/C22H20F3N3O3.H2/c1-4-13-9-17-16(14-5-7-15(8-6-14)31-22(23,24)25)10-19(27-21(29)30-3)18(11-26)20(17)28(2)12-13;/h5-8,10,12H,4,9H2,1-3H3,(H,27,29);1H
InChIKeyBKNAYSHMWODHOG-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.83
Rot. Bonds4

About methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen

methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen (PubChem CID 168904531) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Namemethyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen
PubChem CID168904531
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Namemethyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen
SMILESCCC1=CN(C)c2c(C#N)c(NC(=O)OC)cc(-c3ccc(OC(F)(F)F)cc3)c2C1.[H][H]
InChIInChI=1S/C22H20F3N3O3.H2/c1-4-13-9-17-16(14-5-7-15(8-6-14)31-22(23,24)25)10-19(27-21(29)30-3)18(11-26)20(17)28(2)12-13;/h5-8,10,12H,4,9H2,1-3H3,(H,27,29);1H
InChIKeyBKNAYSHMWODHOG-UHFFFAOYSA-N
XLogP5.83
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-4-(4-methoxyphenyl)-5-methyl-6-piperidin-1-ylbenzene-1,3-dicarbonitrile
CID 44591730
N-[4-cyano-3-[1,1,3-trifluoro-3-(4-methoxyphenyl)propyl]phenyl]acetamide
CID 177850096
N-[3-cyano-2-(4-methoxyphenyl)phenyl]-2,2,2-trifluoroacetamide
CID 162537559
N-[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]acetamide
CID 25013221
[7-cyano-5-(5-fluoro-2-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl]carbamic acid
CID 57895069
[7-cyano-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]carbamic acid
CID 57895082
(2E,4E,6E,8E)-N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 58209883
methyl N-[[3-cyano-5-(trifluoromethyl)phenyl]methyl]-N-[5-(2-methoxy-5-propan-2-ylphenyl)-2-(trifluoromethyl)phenyl]carbamate
CID 59503432
N-[2-cyano-4-(trifluoromethyl)phenyl]-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 76703388
2-(4,4-dimethyl-2-oxo-1H-3,1-benzoxazin-6-yl)-5-(trifluoromethoxy)benzonitrile
CID 91512203
1-(difluoromethoxy)-8-(4-methoxyphenyl)-4H-quinoxaline-6-carbonitrile
CID 126509968
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-methyl-5-(trifluoromethyl)phenyl]carbamate
CID 129039520

Frequently Asked Questions

What is the IUPAC name of methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen?
The IUPAC name of methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen (CID 168904531) is methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen.
What is the SMILES notation for methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen?
The canonical SMILES for methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen is CCC1=CN(C)c2c(C#N)c(NC(=O)OC)cc(-c3ccc(OC(F)(F)F)cc3)c2C1.[H][H].
What is the InChIKey of methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen?
The InChIKey is BKNAYSHMWODHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3.H2/c1-4-13-9-17-16(14-5-7-15(8-6-14)31-22(23,24)25)10-19(27-21(29)30-3)18(11-26)20(17)28(2)12-13;/h5-8,10,12H,4,9H2,1-3H3,(H,27,29);1H.
What are the key properties of methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen?
methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen has a molecular weight of 433.43 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-cyano-3-ethyl-1-methyl-5-[4-(trifluoromethoxy)phenyl]-4H-quinolin-7-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 168904531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).