propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate

C23H26Cl2FN3O3 — CID 134786792

IUPACpropan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)Cc1cccc(N2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c1F
InChIInChI=1S/C23H26Cl2FN3O3/c1-15(2)32-23(31)27(3)14-16-6-4-9-19(21(16)26)28-10-12-29(13-11-28)22(30)20-17(24)7-5-8-18(20)25/h4-9,15H,10-14H2,1-3H3
InChIKeySQJFVIHCOMTULL-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.07
Rot. Bonds5

About propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate

propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate (PubChem CID 134786792) has the molecular formula C23H26Cl2FN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate
PubChem CID134786792
Molecular FormulaC23H26Cl2FN3O3
Molecular Weight482.38 g/mol
Exact Mass481.13
IUPAC Namepropan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)Cc1cccc(N2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c1F
InChIInChI=1S/C23H26Cl2FN3O3/c1-15(2)32-23(31)27(3)14-16-6-4-9-19(21(16)26)28-10-12-29(13-11-28)22(30)20-17(24)7-5-8-18(20)25/h4-9,15H,10-14H2,1-3H3
InChIKeySQJFVIHCOMTULL-UHFFFAOYSA-N
XLogP5.07
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate?
The IUPAC name of propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate (CID 134786792) is propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate is CC(C)OC(=O)N(C)Cc1cccc(N2CCN(C(=O)c3c(Cl)cccc3Cl)CC2)c1F.
What is the InChIKey of propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate?
The InChIKey is SQJFVIHCOMTULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN3O3/c1-15(2)32-23(31)27(3)14-16-6-4-9-19(21(16)26)28-10-12-29(13-11-28)22(30)20-17(24)7-5-8-18(20)25/h4-9,15H,10-14H2,1-3H3.
What are the key properties of propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate?
propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate has a molecular weight of 482.38 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[3-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-2-fluorophenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 134786792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).