tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C25H28Cl2FN3O4 — CID 72641793

IUPACtert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C25H28Cl2FN3O4/c1-25(2,3)35-24(34)29-21(13-16-4-5-18(26)14-20(16)27)23(33)31-10-8-30(9-11-31)22-7-6-19(28)12-17(22)15-32/h4-7,12,14-15,21H,8-11,13H2,1-3H3,(H,29,34)
InChIKeyHBYFYVPGYAISNY-UHFFFAOYSA-N
MW524.42 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 72641793) has the molecular formula C25H28Cl2FN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID72641793
Molecular FormulaC25H28Cl2FN3O4
Molecular Weight524.42 g/mol
Exact Mass523.14
IUPAC Nametert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(F)cc2C=O)CC1
InChIInChI=1S/C25H28Cl2FN3O4/c1-25(2,3)35-24(34)29-21(13-16-4-5-18(26)14-20(16)27)23(33)31-10-8-30(9-11-31)22-7-6-19(28)12-17(22)15-32/h4-7,12,14-15,21H,8-11,13H2,1-3H3,(H,29,34)
InChIKeyHBYFYVPGYAISNY-UHFFFAOYSA-N
XLogP4.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 72641793) is tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(F)cc2C=O)CC1.
What is the InChIKey of tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HBYFYVPGYAISNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O4/c1-25(2,3)35-24(34)29-21(13-16-4-5-18(26)14-20(16)27)23(33)31-10-8-30(9-11-31)22-7-6-19(28)12-17(22)15-32/h4-7,12,14-15,21H,8-11,13H2,1-3H3,(H,29,34).
What are the key properties of tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 524.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2,4-dichlorophenyl)-1-[4-(4-fluoro-2-formylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 72641793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).