tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate

C17H17F3N2O3 — CID 170539767

IUPACtert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H17F3N2O3/c1-16(2,3)25-14(23)9-22-15(24)12-6-7-21-13-8-10(17(18,19)20)4-5-11(12)13/h4-8H,9H2,1-3H3,(H,22,24)
InChIKeyWTLGDQRORZXHEC-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate

tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate (PubChem CID 170539767) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
PubChem CID170539767
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Nametert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C17H17F3N2O3/c1-16(2,3)25-14(23)9-22-15(24)12-6-7-21-13-8-10(17(18,19)20)4-5-11(12)13/h4-8H,9H2,1-3H3,(H,22,24)
InChIKeyWTLGDQRORZXHEC-UHFFFAOYSA-N
XLogP3.33
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(7-ethoxyquinoline-4-carbonyl)amino]acetate
CID 174250162
tert-butyl N-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl]carbamate
CID 142503862
2-[[6-(2-fluoropropan-2-yl)quinoline-4-carbonyl]amino]acetic acid
CID 170451406
N-ethyl-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 86802912
2,2-dimethyl-N-[2-[[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]propanamide
CID 133402575
pyridin-2-yl-[7-(trifluoromethyl)quinolin-4-yl]methanone
CID 125474108
2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
CID 146810072
tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
CID 166485702
1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one
CID 10758107
N-methyl-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzamide;hydrochloride
CID 21433856
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716
tert-butyl 2-[(2-chlorobenzoyl)amino]acetate
CID 78966461

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate (CID 170539767) is tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate?
The InChIKey is WTLGDQRORZXHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-16(2,3)25-14(23)9-22-15(24)12-6-7-21-13-8-10(17(18,19)20)4-5-11(12)13/h4-8H,9H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate?
tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate has a molecular weight of 354.33 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate is sourced from PubChem (CID 170539767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).