ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

C19H16F3N3O2 — CID 165124400

IUPACethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2
InChIInChI=1S/C19H16F3N3O2/c1-2-27-16(26)17-9-18(17,19(20,21)22)11-25(10-17)14-6-5-12(8-23)15-13(14)4-3-7-24-15/h3-7H,2,9-11H2,1H3
InChIKeyTZPVKCMCDWAFIV-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.43
Rot. Bonds3

About ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 165124400) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID165124400
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Nameethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2
InChIInChI=1S/C19H16F3N3O2/c1-2-27-16(26)17-9-18(17,19(20,21)22)11-25(10-17)14-6-5-12(8-23)15-13(14)4-3-7-24-15/h3-7H,2,9-11H2,1H3
InChIKeyTZPVKCMCDWAFIV-UHFFFAOYSA-N
XLogP3.43
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 170436023
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 165124319
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175312712
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175784184
5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 165124383
N-[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-2-(4-methylmorpholin-2-yl)acetamide
CID 165124309
(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid
CID 175312755
3-(8-cyanoquinoxalin-5-yl)-N-[(4-methylmorpholin-2-yl)methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 165124329
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 170436072
5-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile;hydrochloride
CID 169078024
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 165124400) is ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12CN(c3ccc(C#N)c4ncccc34)CC1(C(F)(F)F)C2.
What is the InChIKey of ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is TZPVKCMCDWAFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-2-27-16(26)17-9-18(17,19(20,21)22)11-25(10-17)14-6-5-12(8-23)15-13(14)4-3-7-24-15/h3-7H,2,9-11H2,1H3.
What are the key properties of ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 375.35 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 165124400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).