tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate

C23H24ClFN4O3 — CID 69114874

IUPACtert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NC(=O)c3cccc(Cl)c3F)c2C#N)CC1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)29-12-10-28(11-13-29)19-9-5-8-18(16(19)14-26)27-21(30)15-6-4-7-17(24)20(15)25/h4-9H,10-13H2,1-3H3,(H,27,30)
InChIKeyKBBDRZFTGIFALU-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.66
Rot. Bonds3

About tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate (PubChem CID 69114874) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate
PubChem CID69114874
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Nametert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(NC(=O)c3cccc(Cl)c3F)c2C#N)CC1
InChIInChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)29-12-10-28(11-13-29)19-9-5-8-18(16(19)14-26)27-21(30)15-6-4-7-17(24)20(15)25/h4-9H,10-13H2,1-3H3,(H,27,30)
InChIKeyKBBDRZFTGIFALU-UHFFFAOYSA-N
XLogP4.66
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate (CID 69114874) is tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(NC(=O)c3cccc(Cl)c3F)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate?
The InChIKey is KBBDRZFTGIFALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-23(2,3)32-22(31)29-12-10-28(11-13-29)19-9-5-8-18(16(19)14-26)27-21(30)15-6-4-7-17(24)20(15)25/h4-9H,10-13H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3-chloro-2-fluorobenzoyl)amino]-2-cyanophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69114874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).