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

C30H30Cl3F3N4O2 — CID 3043255

IUPAC2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCc1c(Cl)cccc1N1CCN(CCOC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1.Cl.Cl
InChIInChI=1S/C30H28ClF3N4O2.2ClH/c1-20-24(31)6-4-8-28(20)38-15-13-37(14-16-38)17-18-40-29(39)23-5-2-3-7-25(23)36-26-11-12-35-27-19-21(30(32,33)34)9-10-22(26)27;;/h2-12,19H,13-18H2,1H3,(H,35,36);2*1H
InChIKeyIEPAXIPFDBTIQF-UHFFFAOYSA-N
MW641.95 g/mol
LogP7.78
Rot. Bonds7

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

2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (PubChem CID 3043255) has the molecular formula C30H30Cl3F3N4O2 and a molecular weight of 641.95 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
PubChem CID3043255
Molecular FormulaC30H30Cl3F3N4O2
Molecular Weight641.95 g/mol
Exact Mass640.14
IUPAC Name2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride
SMILESCc1c(Cl)cccc1N1CCN(CCOC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1.Cl.Cl
InChIInChI=1S/C30H28ClF3N4O2.2ClH/c1-20-24(31)6-4-8-28(20)38-15-13-37(14-16-38)17-18-40-29(39)23-5-2-3-7-25(23)36-26-11-12-35-27-19-21(30(32,33)34)9-10-22(26)27;;/h2-12,19H,13-18H2,1H3,(H,35,36);2*1H
InChIKeyIEPAXIPFDBTIQF-UHFFFAOYSA-N
XLogP7.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.95
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The IUPAC name of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride (CID 3043255) is 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride.
What is the SMILES notation for 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The canonical SMILES for 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is Cc1c(Cl)cccc1N1CCN(CCOC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1.Cl.Cl.
What is the InChIKey of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
The InChIKey is IEPAXIPFDBTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O2.2ClH/c1-20-24(31)6-4-8-28(20)38-15-13-37(14-16-38)17-18-40-29(39)23-5-2-3-7-25(23)36-26-11-12-35-27-19-21(30(32,33)34)9-10-22(26)27;;/h2-12,19H,13-18H2,1H3,(H,35,36);2*1H.
What are the key properties of 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride?
2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride has a molecular weight of 641.95 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate;dihydrochloride is sourced from PubChem (CID 3043255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).