2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid

C23H24F3N3O6 — CID 122536438

IUPAC2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cc(Oc2cccc3c2CCC(=O)N3CC(=O)O)nc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O6/c1-22(2,3)35-21(33)27-11-13-9-17(23(24,25)26)28-18(10-13)34-16-6-4-5-15-14(16)7-8-19(30)29(15)12-20(31)32/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyBOZUDTOQYSHDHE-UHFFFAOYSA-N
MW495.45 g/mol
LogP4.28
Rot. Bonds6

About 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid

2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid (PubChem CID 122536438) has the molecular formula C23H24F3N3O6 and a molecular weight of 495.45 g/mol. Its IUPAC name is 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
PubChem CID122536438
Molecular FormulaC23H24F3N3O6
Molecular Weight495.45 g/mol
Exact Mass495.16
IUPAC Name2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NCc1cc(Oc2cccc3c2CCC(=O)N3CC(=O)O)nc(C(F)(F)F)c1
InChIInChI=1S/C23H24F3N3O6/c1-22(2,3)35-21(33)27-11-13-9-17(23(24,25)26)28-18(10-13)34-16-6-4-5-15-14(16)7-8-19(30)29(15)12-20(31)32/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,27,33)(H,31,32)
InChIKeyBOZUDTOQYSHDHE-UHFFFAOYSA-N
XLogP4.28
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[[2-[3-(2,5-dihydropyrrole-1-carbonyl)phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337337
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]benzoic acid
CID 122517013
tert-butyl N-[[2-[3-[(hex-5-ynylamino)-hydroxymethyl]phenoxy]-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 134337196
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
2-[4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19932459
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane
CID 145136282
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid (CID 122536438) is 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid is CC(C)(C)OC(=O)NCc1cc(Oc2cccc3c2CCC(=O)N3CC(=O)O)nc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
The InChIKey is BOZUDTOQYSHDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O6/c1-22(2,3)35-21(33)27-11-13-9-17(23(24,25)26)28-18(10-13)34-16-6-4-5-15-14(16)7-8-19(30)29(15)12-20(31)32/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,27,33)(H,31,32).
What are the key properties of 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid?
2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid has a molecular weight of 495.45 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]oxy]-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid is sourced from PubChem (CID 122536438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).