2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C29H27F3N4O2 — CID 3043263

IUPAC2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C29H27F3N4O2/c30-29(31,32)24-11-6-10-22-26(13-14-33-27(22)24)34-25-12-5-4-9-23(25)28(37)38-20-19-35-15-17-36(18-16-35)21-7-2-1-3-8-21/h1-14H,15-20H2,(H,33,34)
InChIKeyDHKRVFOEMXRVAR-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.98
Rot. Bonds7

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

2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 3043263) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID3043263
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C29H27F3N4O2/c30-29(31,32)24-11-6-10-22-26(13-14-33-27(22)24)34-25-12-5-4-9-23(25)28(37)38-20-19-35-15-17-36(18-16-35)21-7-2-1-3-8-21/h1-14H,15-20H2,(H,33,34)
InChIKeyDHKRVFOEMXRVAR-UHFFFAOYSA-N
XLogP5.98
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 3043263) is 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(OCCN1CCN(c2ccccc2)CC1)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is DHKRVFOEMXRVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c30-29(31,32)24-11-6-10-22-26(13-14-33-27(22)24)34-25-12-5-4-9-23(25)28(37)38-20-19-35-15-17-36(18-16-35)21-7-2-1-3-8-21/h1-14H,15-20H2,(H,33,34).
What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 520.56 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-yl)ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 3043263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).