methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate

C32H32F4N4O4 — CID 142959840

IUPACmethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CC(=O)OC(C)C)N(c1cccc(C(F)(F)F)c1)C(N1CCN(c3ccc(F)cc3)CC1)=N2
InChIInChI=1S/C32H32F4N4O4/c1-20(2)44-29(41)19-28-26-17-21(30(42)43-3)7-12-27(26)37-31(40(28)25-6-4-5-22(18-25)32(34,35)36)39-15-13-38(14-16-39)24-10-8-23(33)9-11-24/h4-12,17-18,20,28H,13-16,19H2,1-3H3
InChIKeyJVECFTOLDWEPLH-UHFFFAOYSA-N
MW612.62 g/mol
LogP6.34
Rot. Bonds6

About methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate

methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate (PubChem CID 142959840) has the molecular formula C32H32F4N4O4 and a molecular weight of 612.62 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate
PubChem CID142959840
Molecular FormulaC32H32F4N4O4
Molecular Weight612.62 g/mol
Exact Mass612.24
IUPAC Namemethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CC(=O)OC(C)C)N(c1cccc(C(F)(F)F)c1)C(N1CCN(c3ccc(F)cc3)CC1)=N2
InChIInChI=1S/C32H32F4N4O4/c1-20(2)44-29(41)19-28-26-17-21(30(42)43-3)7-12-27(26)37-31(40(28)25-6-4-5-22(18-25)32(34,35)36)39-15-13-38(14-16-39)24-10-8-23(33)9-11-24/h4-12,17-18,20,28H,13-16,19H2,1-3H3
InChIKeyJVECFTOLDWEPLH-UHFFFAOYSA-N
XLogP6.34
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 69336068
2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 18444406
4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
CID 18444409
2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824043
2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993540
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993535
methyl 2-[8-fluoro-2-(7-methoxy-3,4-dihydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58941056
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
3-[6-fluoro-2-methyl-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]prop-1-en-2-amine
CID 134527112
2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58941067
methyl 2-[7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetate
CID 138744394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate?
The IUPAC name of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate (CID 142959840) is methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate?
The canonical SMILES for methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate is COC(=O)c1ccc2c(c1)C(CC(=O)OC(C)C)N(c1cccc(C(F)(F)F)c1)C(N1CCN(c3ccc(F)cc3)CC1)=N2.
What is the InChIKey of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate?
The InChIKey is JVECFTOLDWEPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N4O4/c1-20(2)44-29(41)19-28-26-17-21(30(42)43-3)7-12-27(26)37-31(40(28)25-6-4-5-22(18-25)32(34,35)36)39-15-13-38(14-16-39)24-10-8-23(33)9-11-24/h4-12,17-18,20,28H,13-16,19H2,1-3H3.
What are the key properties of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate?
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate has a molecular weight of 612.62 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate is sourced from PubChem (CID 142959840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).