N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide

C22H21F3N2O5 — CID 90355108

IUPACN-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide
SMILESCc1cccc(C)c1OCC(C)NC(=O)c1c(O)c(=O)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C22H21F3N2O5/c1-11-5-4-6-12(2)19(11)31-10-13(3)26-20(29)17-15-9-14(32-22(23,24)25)7-8-16(15)27-21(30)18(17)28/h4-9,13,28H,10H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJDJIWTHZRHYJHZ-UHFFFAOYSA-N
MW450.41 g/mol
LogP3.95
Rot. Bonds6

About N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide

N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide (PubChem CID 90355108) has the molecular formula C22H21F3N2O5 and a molecular weight of 450.41 g/mol. Its IUPAC name is N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide
PubChem CID90355108
Molecular FormulaC22H21F3N2O5
Molecular Weight450.41 g/mol
Exact Mass450.14
IUPAC NameN-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide
SMILESCc1cccc(C)c1OCC(C)NC(=O)c1c(O)c(=O)[nH]c2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C22H21F3N2O5/c1-11-5-4-6-12(2)19(11)31-10-13(3)26-20(29)17-15-9-14(32-22(23,24)25)7-8-16(15)27-21(30)18(17)28/h4-9,13,28H,10H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyJDJIWTHZRHYJHZ-UHFFFAOYSA-N
XLogP3.95
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(2,6-dichlorophenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide
CID 90355312
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide;hydrochloride
CID 164614215
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(methylamino)acetamide;hydrochloride
CID 119745978
N-(1-aminopropan-2-yl)-5-methoxy-2-methyl-1H-indole-3-carboxamide
CID 110833689
4-amino-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-hydroxybenzamide
CID 57406374
2-[1-(2,6-dimethylphenoxy)propan-2-ylcarbamoyl]pyridine-4-carboxylic acid
CID 122055375
1-methyl-7-(trifluoromethoxy)naphthalene
CID 118830496
1-(2-tert-butyl-6-methylphenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]urea
CID 3820122
5-chloro-N-[1-(2,6-dimethylphenoxy)propan-2-yl]thiophene-2-carboxamide
CID 3668905
2-[2-[[(2S)-1-(2,6-dimethylphenoxy)propan-2-yl]carbamoyl]anilino]acetic acid
CID 95122811
2,2,2-trifluoro-N-[1-(4-hydroxy-2,6-dimethylphenoxy)propan-2-yl]acetamide
CID 586542

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide?
The IUPAC name of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide (CID 90355108) is N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide is Cc1cccc(C)c1OCC(C)NC(=O)c1c(O)c(=O)[nH]c2ccc(OC(F)(F)F)cc12.
What is the InChIKey of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide?
The InChIKey is JDJIWTHZRHYJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O5/c1-11-5-4-6-12(2)19(11)31-10-13(3)26-20(29)17-15-9-14(32-22(23,24)25)7-8-16(15)27-21(30)18(17)28/h4-9,13,28H,10H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide?
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide has a molecular weight of 450.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-hydroxy-2-oxo-6-(trifluoromethoxy)-1H-quinoline-4-carboxamide is sourced from PubChem (CID 90355108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).