methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate

C24H25F3N4O2 — CID 90667591

IUPACmethyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIInChI=1S/C24H25F3N4O2/c1-30-6-8-31(9-7-30)19-13-20-21(11-18(24(25,26)27)12-22(20)29-15-19)28-14-16-4-3-5-17(10-16)23(32)33-2/h3-5,10-13,15,28H,6-9,14H2,1-2H3
InChIKeyVVDICEHDBPRZGT-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.40
Rot. Bonds5

About methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate

methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate (PubChem CID 90667591) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate
PubChem CID90667591
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Namemethyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1
InChIInChI=1S/C24H25F3N4O2/c1-30-6-8-31(9-7-30)19-13-20-21(11-18(24(25,26)27)12-22(20)29-15-19)28-14-16-4-3-5-17(10-16)23(32)33-2/h3-5,10-13,15,28H,6-9,14H2,1-2H3
InChIKeyVVDICEHDBPRZGT-UHFFFAOYSA-N
XLogP4.40
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate (CID 90667591) is methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate is COC(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc23)c1.
What is the InChIKey of methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate?
The InChIKey is VVDICEHDBPRZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-30-6-8-31(9-7-30)19-13-20-21(11-18(24(25,26)27)12-22(20)29-15-19)28-14-16-4-3-5-17(10-16)23(32)33-2/h3-5,10-13,15,28H,6-9,14H2,1-2H3.
What are the key properties of methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate?
methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate has a molecular weight of 458.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinolin-5-yl]amino]methyl]benzoate is sourced from PubChem (CID 90667591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).