1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen

C32H32F4N6O4 — CID 160828209

IUPAC1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen
SMILESCC(c1nc2ccccc2c(=O)n1N1CCN(C(=O)C2CC2)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccccc1OC(F)(F)F.[H][H]
InChIInChI=1S/C32H30F4N6O4.H2/c1-20(41(31(45)37-23-14-12-22(33)13-15-23)26-8-4-5-9-27(26)46-32(34,35)36)28-38-25-7-3-2-6-24(25)30(44)42(28)40-18-16-39(17-19-40)29(43)21-10-11-21;/h2-9,12-15,20-21H,10-11,16-19H2,1H3,(H,37,45);1H
InChIKeySGLNHEQMEJJXAS-UHFFFAOYSA-N
MW640.64 g/mol
LogP5.67
Rot. Bonds7

About 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen

1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen (PubChem CID 160828209) has the molecular formula C32H32F4N6O4 and a molecular weight of 640.64 g/mol. Its IUPAC name is 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen
PubChem CID160828209
Molecular FormulaC32H32F4N6O4
Molecular Weight640.64 g/mol
Exact Mass640.24
IUPAC Name1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen
SMILESCC(c1nc2ccccc2c(=O)n1N1CCN(C(=O)C2CC2)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccccc1OC(F)(F)F.[H][H]
InChIInChI=1S/C32H30F4N6O4.H2/c1-20(41(31(45)37-23-14-12-22(33)13-15-23)26-8-4-5-9-27(26)46-32(34,35)36)28-38-25-7-3-2-6-24(25)30(44)42(28)40-18-16-39(17-19-40)29(43)21-10-11-21;/h2-9,12-15,20-21H,10-11,16-19H2,1H3,(H,37,45);1H
InChIKeySGLNHEQMEJJXAS-UHFFFAOYSA-N
XLogP5.67
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen?
The IUPAC name of 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen (CID 160828209) is 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen?
The canonical SMILES for 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen is CC(c1nc2ccccc2c(=O)n1N1CCN(C(=O)C2CC2)CC1)N(C(=O)Nc1ccc(F)cc1)c1ccccc1OC(F)(F)F.[H][H].
What is the InChIKey of 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen?
The InChIKey is SGLNHEQMEJJXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N6O4.H2/c1-20(41(31(45)37-23-14-12-22(33)13-15-23)26-8-4-5-9-27(26)46-32(34,35)36)28-38-25-7-3-2-6-24(25)30(44)42(28)40-18-16-39(17-19-40)29(43)21-10-11-21;/h2-9,12-15,20-21H,10-11,16-19H2,1H3,(H,37,45);1H.
What are the key properties of 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen?
1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen has a molecular weight of 640.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]urea;molecular hydrogen is sourced from PubChem (CID 160828209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).