2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C20H17F3N2O4 — CID 3360

IUPAC2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
InChIKeyAPQPGQGAWABJLN-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.51
Rot. Bonds6

About 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3360) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3360
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
InChIKeyAPQPGQGAWABJLN-UHFFFAOYSA-N
XLogP3.51
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Glafenine
CID 3474
Antrafenine
CID 68723
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2-hydroxyacetic acid
CID 23648483
Florifenine
CID 216222
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Glafenine hydrochloride
CID 3085326
1-(8-Hydroxymethyl-4-o-tolylamino-quinolin-3-yl)-2-methyl-propan-1-one
CID 10246289
3-Butyryl-4-(2-methylphenylamino)-8-hydroxymethylquinoline
CID 10427010
3-Butyryl-4-(2-methylphenylamino)-8-(1-hydroxyethyl)quinoline
CID 11725323
Methyl 3-butyryl-4-(2-methylphenylamino)quinoline-8-carboxylate
CID 11726157

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3360) is 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is APQPGQGAWABJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25).
What are the key properties of 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 406.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 3360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).