N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide

C18H24F3N3O4 — CID 21326315

IUPACN-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)C(F)(F)F)c2c1CCC(=O)N2
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)22-8-10(25)9-28-13-6-5-12(23-16(27)18(19,20)21)15-11(13)4-7-14(26)24-15/h5-6,10,22,25H,4,7-9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUUKJLOMDSQFVMR-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.20
Rot. Bonds6

About N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide

N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide (PubChem CID 21326315) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide
PubChem CID21326315
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC NameN-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)C(F)(F)F)c2c1CCC(=O)N2
InChIInChI=1S/C18H24F3N3O4/c1-17(2,3)22-8-10(25)9-28-13-6-5-12(23-16(27)18(19,20)21)15-11(13)4-7-14(26)24-15/h5-6,10,22,25H,4,7-9H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyUUKJLOMDSQFVMR-UHFFFAOYSA-N
XLogP2.20
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzoic acid;5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 170341081
4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
CID 21326387
N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide
CID 21326372
5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-8-(2-oxobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570364
ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
CID 21326405
tris(5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one);tris[2-(4-carboxyphenoxy)ethyl]-methylazanium;chloride
CID 44818067
5-[3-(cyclohexylamino)-2-hydroxypropoxy]-8-(2-oxopropoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570418
5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 12925490
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one
CID 97356828
4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide
CID 21326346
5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 20561362
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide (CID 21326315) is N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide is CC(C)(C)NCC(O)COc1ccc(NC(=O)C(F)(F)F)c2c1CCC(=O)N2.
What is the InChIKey of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide?
The InChIKey is UUKJLOMDSQFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-17(2,3)22-8-10(25)9-28-13-6-5-12(23-16(27)18(19,20)21)15-11(13)4-7-14(26)24-15/h5-6,10,22,25H,4,7-9H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide?
N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide has a molecular weight of 403.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).