2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride

C29H28Cl3F3N4O2 — CID 3043251

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H26ClF3N4O2.2ClH/c30-21-4-3-5-22(19-21)37-14-12-36(13-15-37)16-17-39-28(38)24-6-1-2-7-25(24)35-26-10-11-34-27-18-20(29(31,32)33)8-9-23(26)27;;/h1-11,18-19H,12-17H2,(H,34,35);2*1H
InChIKeyCTVKJIWPVBOVQB-UHFFFAOYSA-N
MW627.92 g/mol
LogP7.47
Rot. Bonds7

About 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (PubChem CID 3043251) has the molecular formula C29H28Cl3F3N4O2 and a molecular weight of 627.92 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
PubChem CID3043251
Molecular FormulaC29H28Cl3F3N4O2
Molecular Weight627.92 g/mol
Exact Mass626.12
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCl.Cl.O=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H26ClF3N4O2.2ClH/c30-21-4-3-5-22(19-21)37-14-12-36(13-15-37)16-17-39-28(38)24-6-1-2-7-25(24)35-26-10-11-34-27-18-20(29(31,32)33)8-9-23(26)27;;/h1-11,18-19H,12-17H2,(H,34,35);2*1H
InChIKeyCTVKJIWPVBOVQB-UHFFFAOYSA-N
XLogP7.47
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.92
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (CID 3043251) is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is Cl.Cl.O=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The InChIKey is CTVKJIWPVBOVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2.2ClH/c30-21-4-3-5-22(19-21)37-14-12-36(13-15-37)16-17-39-28(38)24-6-1-2-7-25(24)35-26-10-11-34-27-18-20(29(31,32)33)8-9-23(26)27;;/h1-11,18-19H,12-17H2,(H,34,35);2*1H.
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride has a molecular weight of 627.92 g/mol, XLogP of 7.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is sourced from PubChem (CID 3043251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).