2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one

C32H30ClF3N4O5 — CID 118247633

IUPAC2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(C(=O)C(F)(F)F)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C32H30ClF3N4O5/c1-20(2)45-27-12-7-21(30(42)32(34,35)36)17-26(27)40-28(37-25-6-4-3-5-24(25)31(40)43)18-38-13-15-39(16-14-38)29(41)19-44-23-10-8-22(33)9-11-23/h3-12,17,20H,13-16,18-19H2,1-2H3
InChIKeyMENVOHZNOFFHEG-UHFFFAOYSA-N
MW643.06 g/mol
LogP5.29
Rot. Bonds9

About 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one

2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one (PubChem CID 118247633) has the molecular formula C32H30ClF3N4O5 and a molecular weight of 643.06 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one
PubChem CID118247633
Molecular FormulaC32H30ClF3N4O5
Molecular Weight643.06 g/mol
Exact Mass642.19
IUPAC Name2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one
SMILESCC(C)Oc1ccc(C(=O)C(F)(F)F)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
InChIInChI=1S/C32H30ClF3N4O5/c1-20(2)45-27-12-7-21(30(42)32(34,35)36)17-26(27)40-28(37-25-6-4-3-5-24(25)31(40)43)18-38-13-15-39(16-14-38)29(41)19-44-23-10-8-22(33)9-11-23/h3-12,17,20H,13-16,18-19H2,1-2H3
InChIKeyMENVOHZNOFFHEG-UHFFFAOYSA-N
XLogP5.29
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.06
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Erastin
CID 11214940
Piperazine Erastin
CID 72710858
N-[1-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-(4-chlorophenoxy)-N-(2-phenylethyl)acetamide
CID 5037142
3-(2-((4-(2-(4-chlorophenoxy)ethanoyl)piperazin-1-yl)methyl)-4-oxoquinazolin-3(4H)-yl)-4-isopropoxybenzaldehyde
CID 72950385
3-(5-Acetyl-2-propan-2-yloxyphenyl)-2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]quinazolin-4-one
CID 118247611
2-((4-(2-(4-chlorophenoxy)acetyl)piperazin-1-yl)methyl)-3-(2-isopropoxy-5-(2-(piperazin-1-yl)acetyl)phenyl)quinazolin-4(3H)-one
CID 118247614
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-(4-methylpiperazin-1-yl)acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247618
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-morpholin-4-ylacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247619
3-(5-(2-(4-allylpiperazin-1-yl)ethanoyl)-2-isopropoxyphenyl)-2-((4-(2-(4-chlorophenoxy)ethanoyl)piperazin-1-yl)methyl)quinazolin-4(3H)-one
CID 118247620
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetyl]-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247631
2-[[4-[2-(4-Chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[5-(2-fluoroacetyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 118247632
2-(4-chlorophenoxy)-N-[1-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylacetamide
CID 45488504

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one (CID 118247633) is 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one is CC(C)Oc1ccc(C(=O)C(F)(F)F)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one?
The InChIKey is MENVOHZNOFFHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N4O5/c1-20(2)45-27-12-7-21(30(42)32(34,35)36)17-26(27)40-28(37-25-6-4-3-5-24(25)31(40)43)18-38-13-15-39(16-14-38)29(41)19-44-23-10-8-22(33)9-11-23/h3-12,17,20H,13-16,18-19H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one?
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one has a molecular weight of 643.06 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-3-[2-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 118247633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).