2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

C30H25F7N4O2 — CID 23331703

IUPAC2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCNCC1c1cccc(C(F)(F)F)c1)c1cc(F)ccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C30H25F7N4O2/c31-20-7-8-24(40-25-9-10-39-27-21(25)5-2-6-23(27)30(35,36)37)22(16-20)28(42)43-14-13-41-12-11-38-17-26(41)18-3-1-4-19(15-18)29(32,33)34/h1-10,15-16,26,38H,11-14,17H2,(H,39,40)
InChIKeyNDNSCQMUXPQIDJ-UHFFFAOYSA-N
MW606.54 g/mol
LogP6.96
Rot. Bonds7

About 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (PubChem CID 23331703) has the molecular formula C30H25F7N4O2 and a molecular weight of 606.54 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
PubChem CID23331703
Molecular FormulaC30H25F7N4O2
Molecular Weight606.54 g/mol
Exact Mass606.19
IUPAC Name2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCCN1CCNCC1c1cccc(C(F)(F)F)c1)c1cc(F)ccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C30H25F7N4O2/c31-20-7-8-24(40-25-9-10-39-27-21(25)5-2-6-23(27)30(35,36)37)22(16-20)28(42)43-14-13-41-12-11-38-17-26(41)18-3-1-4-19(15-18)29(32,33)34/h1-10,15-16,26,38H,11-14,17H2,(H,39,40)
InChIKeyNDNSCQMUXPQIDJ-UHFFFAOYSA-N
XLogP6.96
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate (CID 23331703) is 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is O=C(OCCN1CCNCC1c1cccc(C(F)(F)F)c1)c1cc(F)ccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
The InChIKey is NDNSCQMUXPQIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F7N4O2/c31-20-7-8-24(40-25-9-10-39-27-21(25)5-2-6-23(27)30(35,36)37)22(16-20)28(42)43-14-13-41-12-11-38-17-26(41)18-3-1-4-19(15-18)29(32,33)34/h1-10,15-16,26,38H,11-14,17H2,(H,39,40).
What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate?
2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate has a molecular weight of 606.54 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 5-fluoro-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate is sourced from PubChem (CID 23331703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).