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

C29H26ClF3N4O2 — CID 3043252

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H26ClF3N4O2/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)
InChIKeyZCFURLKVMXTVMO-UHFFFAOYSA-N
MW555.00 g/mol
LogP6.63
Rot. Bonds7

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

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3043252) has the molecular formula C29H26ClF3N4O2 and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3043252
Molecular FormulaC29H26ClF3N4O2
Molecular Weight555.00 g/mol
Exact Mass554.17
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C29H26ClF3N4O2/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)
InChIKeyZCFURLKVMXTVMO-UHFFFAOYSA-N
XLogP6.63
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 56.63
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?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3043252) is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is 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?
The InChIKey is ZCFURLKVMXTVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2/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).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 555.00 g/mol, XLogP of 6.63, 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 is sourced from PubChem (CID 3043252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).