2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid

C28H25F3N4O6 — CID 67264759

IUPAC2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCCC(N)C(=O)O
InChIInChI=1S/C28H25F3N4O6/c1-39-24-14-20-22(15-25(24)40-13-11-21(32)26(36)37)33-12-10-23(20)41-19-8-6-18(7-9-19)35-27(38)34-17-4-2-16(3-5-17)28(29,30)31/h2-10,12,14-15,21H,11,13,32H2,1H3,(H,36,37)(H2,34,35,38)
InChIKeyYMBLUOKBDLETNA-UHFFFAOYSA-N
MW570.52 g/mol
LogP5.88
Rot. Bonds10

About 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid

2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid (PubChem CID 67264759) has the molecular formula C28H25F3N4O6 and a molecular weight of 570.52 g/mol. Its IUPAC name is 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
PubChem CID67264759
Molecular FormulaC28H25F3N4O6
Molecular Weight570.52 g/mol
Exact Mass570.17
IUPAC Name2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCCC(N)C(=O)O
InChIInChI=1S/C28H25F3N4O6/c1-39-24-14-20-22(15-25(24)40-13-11-21(32)26(36)37)33-12-10-23(20)41-19-8-6-18(7-9-19)35-27(38)34-17-4-2-16(3-5-17)28(29,30)31/h2-10,12,14-15,21H,11,13,32H2,1H3,(H,36,37)(H2,34,35,38)
InChIKeyYMBLUOKBDLETNA-UHFFFAOYSA-N
XLogP5.88
TPSA145.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid with MolForge

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Related Compounds

2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
(2S)-2-amino-5-[6-methoxy-4-[4-[[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbamoylamino]phenoxy]quinolin-7-yl]oxypentanoic acid
CID 162552435
2-amino-4-[4-[4-(2-anilino-2-oxoethyl)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;ethane
CID 143322288
2-amino-4-[4-(4-benzamido-2-methoxyphenoxy)-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265062
cyclopentyl 2-amino-4-[4-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenoxy]-6-methoxyquinolin-7-yl]oxybutanoate
CID 67264730
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 54212873
2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid
CID 67265015
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
1-[4-[7-[7-(2-hydroxyhydrazinyl)-7-oxoheptoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 175608816
cyclopentyl (2R)-2-amino-5-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanylquinolin-7-yl]oxypentanoate
CID 15602833
1-(2,6-dichlorophenyl)-3-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]urea
CID 11225457

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid?
The IUPAC name of 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid (CID 67264759) is 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid.
What is the SMILES notation for 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid?
The canonical SMILES for 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid?
The InChIKey is YMBLUOKBDLETNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O6/c1-39-24-14-20-22(15-25(24)40-13-11-21(32)26(36)37)33-12-10-23(20)41-19-8-6-18(7-9-19)35-27(38)34-17-4-2-16(3-5-17)28(29,30)31/h2-10,12,14-15,21H,11,13,32H2,1H3,(H,36,37)(H2,34,35,38).
What are the key properties of 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid?
2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid has a molecular weight of 570.52 g/mol, XLogP of 5.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-methoxy-4-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]quinolin-7-yl]oxybutanoic acid is sourced from PubChem (CID 67264759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).