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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Related Compounds

Benzyl 2,4-diaminoquinazoline-6-carboxylate
CID 487401
Methyl 4-{[2-(2-chlorophenyl)quinazolin-4-yl]amino}benzoate
CID 1562523
Ethyl 4-(2,6-dimethylmorpholin-4-yl)-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 4684117
Methyl 4-[(2-chloroquinazolin-4-yl)-methylamino]benzoate
CID 11221139
Ethyl 4-({4-[(4-chlorophenyl)amino]pteridin-2-yl}amino)benzoate
CID 16910714
ethyl 1-benzyl-5-(4-chlorophenyl)-3,4-dihydro-2H-benzo[h][1,6]naphthyridine-9-carboxylate
CID 76328945
Ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)carbamoylamino]benzoate
CID 162658292
Ethyl 4-[(4-morpholin-4-ylquinazolin-2-yl)amino]benzoate
CID 162677031
(2,4-Diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate
CID 3008601
Ethyl 4-(piperidin-1-yl)-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 6621014
4-[1-(4-Aminoquinazolin-2-yl)piperidin-4-ylamino]benzoic acid tert-butyl ester
CID 9823408
Ethyl 4-(morpholin-4-yl)-2-(trifluoromethyl)quinazoline-6-carboxylate
CID 22332790

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).