2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride

C29H29Cl2F3N4O2 — CID 3043657

IUPAC2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H27F3N4O2.2ClH/c30-29(31,32)21-10-11-23-26(12-13-33-27(23)20-21)34-25-9-5-4-8-24(25)28(37)38-19-18-35-14-16-36(17-15-35)22-6-2-1-3-7-22;;/h1-13,20H,14-19H2,(H,33,34);2*1H
InChIKeyYBNCHUPYXLJFQL-UHFFFAOYSA-N
MW593.48 g/mol
LogP6.82
Rot. Bonds7

About 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride

2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (PubChem CID 3043657) has the molecular formula C29H29Cl2F3N4O2 and a molecular weight of 593.48 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
PubChem CID3043657
Molecular FormulaC29H29Cl2F3N4O2
Molecular Weight593.48 g/mol
Exact Mass592.16
IUPAC Name2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H27F3N4O2.2ClH/c30-29(31,32)21-10-11-23-26(12-13-33-27(23)20-21)34-25-9-5-4-8-24(25)28(37)38-19-18-35-14-16-36(17-15-35)22-6-2-1-3-7-22;;/h1-13,20H,14-19H2,(H,33,34);2*1H
InChIKeyYBNCHUPYXLJFQL-UHFFFAOYSA-N
XLogP6.82
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (CID 3043657) is 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is Cl.Cl.O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The InChIKey is YBNCHUPYXLJFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2.2ClH/c30-29(31,32)21-10-11-23-26(12-13-33-27(23)20-21)34-25-9-5-4-8-24(25)28(37)38-19-18-35-14-16-36(17-15-35)22-6-2-1-3-7-22;;/h1-13,20H,14-19H2,(H,33,34);2*1H.
What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride has a molecular weight of 593.48 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-yl)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is sourced from PubChem (CID 3043657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).