2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

C61H55F3N8O6 — CID 138543167

IUPAC2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2C)cc1C(F)(F)F.Cc1cccc(OCc2ccccc2)c1-c1cccc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C33H30N4O3.C28H25F3N4O3/c1-23-9-7-16-29(40-22-24-10-3-2-4-11-24)30(23)25-12-8-13-26(21-25)32(39)36-17-19-37(20-18-36)33-34-28-15-6-5-14-27(28)31(38)35-33;1-17-15-19(7-9-20(17)18-8-10-24(38-2)22(16-18)28(29,30)31)26(37)34-11-13-35(14-12-34)27-32-23-6-4-3-5-21(23)25(36)33-27/h2-16,21H,17-20,22H2,1H3,(H,34,35,38);3-10,15-16H,11-14H2,1-2H3,(H,32,33,36)
InChIKeyAYLBHLKBUZPTDC-UHFFFAOYSA-N
MW1053.16 g/mol
LogP10.33
Rot. Bonds10

About 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one

2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (PubChem CID 138543167) has the molecular formula C61H55F3N8O6 and a molecular weight of 1053.16 g/mol. Its IUPAC name is 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
PubChem CID138543167
Molecular FormulaC61H55F3N8O6
Molecular Weight1053.16 g/mol
Exact Mass1052.42
IUPAC Name2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
SMILESCOc1ccc(-c2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2C)cc1C(F)(F)F.Cc1cccc(OCc2ccccc2)c1-c1cccc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C33H30N4O3.C28H25F3N4O3/c1-23-9-7-16-29(40-22-24-10-3-2-4-11-24)30(23)25-12-8-13-26(21-25)32(39)36-17-19-37(20-18-36)33-34-28-15-6-5-14-27(28)31(38)35-33;1-17-15-19(7-9-20(17)18-8-10-24(38-2)22(16-18)28(29,30)31)26(37)34-11-13-35(14-12-34)27-32-23-6-4-3-5-21(23)25(36)33-27/h2-16,21H,17-20,22H2,1H3,(H,34,35,38);3-10,15-16H,11-14H2,1-2H3,(H,32,33,36)
InChIKeyAYLBHLKBUZPTDC-UHFFFAOYSA-N
XLogP10.33
TPSA157.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.16
LogP ≤ 510.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138542994
2-[4-[3-(3,5-difluorophenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543156
2-[4-[4-[3-(1-fluoro-1-phosphanylethyl)phenoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 142555409
2-[4-[3-chloro-4-[(4-chloro-2-pyridinyl)methoxy]benzoyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543072
2-[4-[2-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543554
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
2-[4-(quinoline-7-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543038
2-[4-[7-(4-fluorophenyl)quinoline-3-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 166688154
2-[4-[1-(4-fluorophenyl)benzimidazole-5-carbonyl]piperazin-1-yl]-3H-quinazolin-4-one
CID 138543629
2-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135899756
2-[4-(3-tert-butyl-5-chlorobenzoyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543136
2-[4-(2-phenyl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]-3H-quinazolin-4-one
CID 138543152

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one (CID 138543167) is 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is COc1ccc(-c2ccc(C(=O)N3CCN(c4nc5ccccc5c(=O)[nH]4)CC3)cc2C)cc1C(F)(F)F.Cc1cccc(OCc2ccccc2)c1-c1cccc(C(=O)N2CCN(c3nc4ccccc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
The InChIKey is AYLBHLKBUZPTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O3.C28H25F3N4O3/c1-23-9-7-16-29(40-22-24-10-3-2-4-11-24)30(23)25-12-8-13-26(21-25)32(39)36-17-19-37(20-18-36)33-34-28-15-6-5-14-27(28)31(38)35-33;1-17-15-19(7-9-20(17)18-8-10-24(38-2)22(16-18)28(29,30)31)26(37)34-11-13-35(14-12-34)27-32-23-6-4-3-5-21(23)25(36)33-27/h2-16,21H,17-20,22H2,1H3,(H,34,35,38);3-10,15-16H,11-14H2,1-2H3,(H,32,33,36).
What are the key properties of 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one?
2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one has a molecular weight of 1053.16 g/mol, XLogP of 10.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-methoxy-3-(trifluoromethyl)phenyl]-3-methylbenzoyl]piperazin-1-yl]-3H-quinazolin-4-one;2-[4-[3-(2-methyl-6-phenylmethoxyphenyl)benzoyl]piperazin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 138543167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).