bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride

C34H26Cl2F6N4O5 — CID 173433216

IUPACbis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/2C17H11F3N2O2.2ClH.H2O/c2*18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24;;;/h2*1-9H,(H,21,22)(H,23,24);2*1H;1H2
InChIKeyDOKHELQNLGMQRI-UHFFFAOYSA-N
MW755.50 g/mol
LogP9.41
Rot. Bonds6

About bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride

bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride (PubChem CID 173433216) has the molecular formula C34H26Cl2F6N4O5 and a molecular weight of 755.50 g/mol. Its IUPAC name is bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride
PubChem CID173433216
Molecular FormulaC34H26Cl2F6N4O5
Molecular Weight755.50 g/mol
Exact Mass754.12
IUPAC Namebis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride
SMILESCl.Cl.O.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/2C17H11F3N2O2.2ClH.H2O/c2*18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24;;;/h2*1-9H,(H,21,22)(H,23,24);2*1H;1H2
InChIKeyDOKHELQNLGMQRI-UHFFFAOYSA-N
XLogP9.41
TPSA155.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.50
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride?
The IUPAC name of bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride (CID 173433216) is bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride.
What is the SMILES notation for bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride?
The canonical SMILES for bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride is Cl.Cl.O.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.O=C(O)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride?
The InChIKey is DOKHELQNLGMQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11F3N2O2.2ClH.H2O/c2*18-17(19,20)12-6-3-5-10-14(8-9-21-15(10)12)22-13-7-2-1-4-11(13)16(23)24;;;/h2*1-9H,(H,21,22)(H,23,24);2*1H;1H2.
What are the key properties of bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride?
bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride has a molecular weight of 755.50 g/mol, XLogP of 9.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid);hydrate;dihydrochloride is sourced from PubChem (CID 173433216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).