2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C30H28ClF3N4O2 — CID 90669114

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCc1ccc(Cl)cc1N1CCN(CCOC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C30H28ClF3N4O2/c1-20-6-8-22(31)19-28(20)38-14-12-37(13-15-38)16-17-40-29(39)24-4-2-3-5-25(24)36-26-10-11-35-27-18-21(30(32,33)34)7-9-23(26)27/h2-11,18-19H,12-17H2,1H3,(H,35,36)
InChIKeyLSJYIEDOBPCYSA-UHFFFAOYSA-N
MW569.03 g/mol
LogP6.94
Rot. Bonds7

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 90669114) has the molecular formula C30H28ClF3N4O2 and a molecular weight of 569.03 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID90669114
Molecular FormulaC30H28ClF3N4O2
Molecular Weight569.03 g/mol
Exact Mass568.19
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESCc1ccc(Cl)cc1N1CCN(CCOC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1
InChIInChI=1S/C30H28ClF3N4O2/c1-20-6-8-22(31)19-28(20)38-14-12-37(13-15-38)16-17-40-29(39)24-4-2-3-5-25(24)36-26-10-11-35-27-18-21(30(32,33)34)7-9-23(26)27/h2-11,18-19H,12-17H2,1H3,(H,35,36)
InChIKeyLSJYIEDOBPCYSA-UHFFFAOYSA-N
XLogP6.94
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 90669114) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is Cc1ccc(Cl)cc1N1CCN(CCOC(=O)c2ccccc2Nc2ccnc3cc(C(F)(F)F)ccc23)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is LSJYIEDOBPCYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N4O2/c1-20-6-8-22(31)19-28(20)38-14-12-37(13-15-38)16-17-40-29(39)24-4-2-3-5-25(24)36-26-10-11-35-27-18-21(30(32,33)34)7-9-23(26)27/h2-11,18-19H,12-17H2,1H3,(H,35,36).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 569.03 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 90669114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).