2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid

C29H25F3N2O6 — CID 25026370

IUPAC2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid
SMILESCOC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(OCc3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C29H25F3N2O6/c1-39-16-20(12-17-5-7-21(35)8-6-17)33-27(36)26-14-24(28(37)38)23-13-22(9-10-25(23)34-26)40-15-18-3-2-4-19(11-18)29(30,31)32/h2-11,13-14,20,35H,12,15-16H2,1H3,(H,33,36)(H,37,38)/t20-/m0/s1
InChIKeySBNRASKYAWMPND-FQEVSTJZSA-N
MW554.52 g/mol
LogP5.22
Rot. Bonds10

About 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid

2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid (PubChem CID 25026370) has the molecular formula C29H25F3N2O6 and a molecular weight of 554.52 g/mol. Its IUPAC name is 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid
PubChem CID25026370
Molecular FormulaC29H25F3N2O6
Molecular Weight554.52 g/mol
Exact Mass554.17
IUPAC Name2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid
SMILESCOC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(OCc3cccc(C(F)(F)F)c3)ccc2n1
InChIInChI=1S/C29H25F3N2O6/c1-39-16-20(12-17-5-7-21(35)8-6-17)33-27(36)26-14-24(28(37)38)23-13-22(9-10-25(23)34-26)40-15-18-3-2-4-19(11-18)29(30,31)32/h2-11,13-14,20,35H,12,15-16H2,1H3,(H,33,36)(H,37,38)/t20-/m0/s1
InChIKeySBNRASKYAWMPND-FQEVSTJZSA-N
XLogP5.22
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid (CID 25026370) is 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid is COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(OCc3cccc(C(F)(F)F)c3)ccc2n1.
What is the InChIKey of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid?
The InChIKey is SBNRASKYAWMPND-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H25F3N2O6/c1-39-16-20(12-17-5-7-21(35)8-6-17)33-27(36)26-14-24(28(37)38)23-13-22(9-10-25(23)34-26)40-15-18-3-2-4-19(11-18)29(30,31)32/h2-11,13-14,20,35H,12,15-16H2,1H3,(H,33,36)(H,37,38)/t20-/m0/s1.
What are the key properties of 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid?
2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid has a molecular weight of 554.52 g/mol, XLogP of 5.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(4-hydroxyphenyl)-3-methoxypropan-2-yl]carbamoyl]-6-[[3-(trifluoromethyl)phenyl]methoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 25026370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).