4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide

C21H20F4N4O3 — CID 60548479

IUPAC4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
SMILESO=C(CN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21)NC(=O)NCC(F)(F)F
InChIInChI=1S/C21H20F4N4O3/c22-14-8-6-13(7-9-14)19(31)27-16-4-1-5-17-15(16)3-2-10-29(17)11-18(30)28-20(32)26-12-21(23,24)25/h1,4-9H,2-3,10-12H2,(H,27,31)(H2,26,28,30,32)
InChIKeyDUTVKOVHKLBELY-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.22
Rot. Bonds5

About 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide

4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide (PubChem CID 60548479) has the molecular formula C21H20F4N4O3 and a molecular weight of 452.41 g/mol. Its IUPAC name is 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
PubChem CID60548479
Molecular FormulaC21H20F4N4O3
Molecular Weight452.41 g/mol
Exact Mass452.15
IUPAC Name4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
SMILESO=C(CN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21)NC(=O)NCC(F)(F)F
InChIInChI=1S/C21H20F4N4O3/c22-14-8-6-13(7-9-14)19(31)27-16-4-1-5-17-15(16)3-2-10-29(17)11-18(30)28-20(32)26-12-21(23,24)25/h1,4-9H,2-3,10-12H2,(H,27,31)(H2,26,28,30,32)
InChIKeyDUTVKOVHKLBELY-UHFFFAOYSA-N
XLogP3.22
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
CID 60548636
4-fluoro-N-[1-[3-(2-fluoroanilino)-3-oxopropyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
CID 60548756
N-(1-butanoyl-3,4-dihydro-2H-quinolin-5-yl)-4-fluorobenzamide
CID 52725585
N-(1-benzoyl-3,4-dihydro-2H-quinolin-5-yl)-4-fluorobenzamide
CID 55978500
4-fluoro-N-[1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
CID 60548575
N-[1-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 60548887
N-[1-(2,4-difluorobenzoyl)-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 55978757
N-[1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 55977616
N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 60548513
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-fluorobenzohydrazide
CID 2323657
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8686571
N-[1-[1-(tert-butylamino)-1-oxopropan-2-yl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 60548609

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide (CID 60548479) is 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide is O=C(CN1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21)NC(=O)NCC(F)(F)F.
What is the InChIKey of 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
The InChIKey is DUTVKOVHKLBELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O3/c22-14-8-6-13(7-9-14)19(31)27-16-4-1-5-17-15(16)3-2-10-29(17)11-18(30)28-20(32)26-12-21(23,24)25/h1,4-9H,2-3,10-12H2,(H,27,31)(H2,26,28,30,32).
What are the key properties of 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide?
4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide has a molecular weight of 452.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide is sourced from PubChem (CID 60548479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).