ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate

C22H20ClF3N4O2 — CID 1180377

IUPACethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C22H20ClF3N4O2/c1-2-32-20(31)14-6-7-18-17(12-14)19(28-21(27-18)22(24,25)26)30-10-8-29(9-11-30)16-5-3-4-15(23)13-16/h3-7,12-13H,2,8-11H2,1H3
InChIKeyFQWBVNKCGPMDCJ-UHFFFAOYSA-N
MW464.88 g/mol
LogP4.81
Rot. Bonds4

About ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate

ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 1180377) has the molecular formula C22H20ClF3N4O2 and a molecular weight of 464.88 g/mol. Its IUPAC name is ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID1180377
Molecular FormulaC22H20ClF3N4O2
Molecular Weight464.88 g/mol
Exact Mass464.12
IUPAC Nameethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C22H20ClF3N4O2/c1-2-32-20(31)14-6-7-18-17(12-14)19(28-21(27-18)22(24,25)26)30-10-8-29(9-11-30)16-5-3-4-15(23)13-16/h3-7,12-13H,2,8-11H2,1H3
InChIKeyFQWBVNKCGPMDCJ-UHFFFAOYSA-N
XLogP4.81
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.88
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The IUPAC name of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 1180377) is ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is CCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2c1.
What is the InChIKey of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is FQWBVNKCGPMDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2/c1-2-32-20(31)14-6-7-18-17(12-14)19(28-21(27-18)22(24,25)26)30-10-8-29(9-11-30)16-5-3-4-15(23)13-16/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 464.88 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 1180377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).