2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C29H26ClF3N4O2 — CID 3043262

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C29H26ClF3N4O2/c30-20-5-3-6-21(19-20)37-15-13-36(14-16-37)17-18-39-28(38)23-7-1-2-10-25(23)35-26-11-12-34-27-22(26)8-4-9-24(27)29(31,32)33/h1-12,19H,13-18H2,(H,34,35)
InChIKeyKNIBZGLUNOLSGN-UHFFFAOYSA-N
MW555.00 g/mol
LogP6.63
Rot. Bonds7

About 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3043262) 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-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3043262
Molecular FormulaC29H26ClF3N4O2
Molecular Weight555.00 g/mol
Exact Mass554.17
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C29H26ClF3N4O2/c30-20-5-3-6-21(19-20)37-15-13-36(14-16-37)17-18-39-28(38)23-7-1-2-10-25(23)35-26-11-12-34-27-22(26)8-4-9-24(27)29(31,32)33/h1-12,19H,13-18H2,(H,34,35)
InChIKeyKNIBZGLUNOLSGN-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-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3043262) is 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is KNIBZGLUNOLSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2/c30-20-5-3-6-21(19-20)37-15-13-36(14-16-37)17-18-39-28(38)23-7-1-2-10-25(23)35-26-11-12-34-27-22(26)8-4-9-24(27)29(31,32)33/h1-12,19H,13-18H2,(H,34,35).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(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-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 3043262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).