3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid

C29H21F3N2O3S — CID 59781877

IUPAC3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c3ncccc23)c1
InChIInChI=1S/C29H21F3N2O3S/c30-29(31,32)27-24(18-6-2-1-3-7-18)15-22(38-27)17-37-25-12-11-20(23-10-5-13-33-26(23)25)16-34-21-9-4-8-19(14-21)28(35)36/h1-15,34H,16-17H2,(H,35,36)
InChIKeyVLPNGCZJQCJILN-UHFFFAOYSA-N
MW534.56 g/mol
LogP7.87
Rot. Bonds8

About 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid

3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid (PubChem CID 59781877) has the molecular formula C29H21F3N2O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid
PubChem CID59781877
Molecular FormulaC29H21F3N2O3S
Molecular Weight534.56 g/mol
Exact Mass534.12
IUPAC Name3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c3ncccc23)c1
InChIInChI=1S/C29H21F3N2O3S/c30-29(31,32)27-24(18-6-2-1-3-7-18)15-22(38-27)17-37-25-12-11-20(23-10-5-13-33-26(23)25)16-34-21-9-4-8-19(14-21)28(35)36/h1-15,34H,16-17H2,(H,35,36)
InChIKeyVLPNGCZJQCJILN-UHFFFAOYSA-N
XLogP7.87
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid?
The IUPAC name of 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid (CID 59781877) is 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid?
The canonical SMILES for 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)c3ncccc23)c1.
What is the InChIKey of 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid?
The InChIKey is VLPNGCZJQCJILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O3S/c30-29(31,32)27-24(18-6-2-1-3-7-18)15-22(38-27)17-37-25-12-11-20(23-10-5-13-33-26(23)25)16-34-21-9-4-8-19(14-21)28(35)36/h1-15,34H,16-17H2,(H,35,36).
What are the key properties of 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid?
3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid has a molecular weight of 534.56 g/mol, XLogP of 7.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]quinolin-5-yl]methylamino]benzoic acid is sourced from PubChem (CID 59781877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).