tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate

C24H29FN4O5 — CID 140895167

IUPACtert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)nc1
InChIInChI=1S/C24H29FN4O5/c1-24(2,3)34-23(32)28-12-10-27(11-13-28)22(31)29(20-7-5-6-18(25)14-20)16-19-9-8-17(15-26-19)21(30)33-4/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyGQYPCQCDMGGUPB-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 140895167) has the molecular formula C24H29FN4O5 and a molecular weight of 472.52 g/mol. Its IUPAC name is tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
PubChem CID140895167
Molecular FormulaC24H29FN4O5
Molecular Weight472.52 g/mol
Exact Mass472.21
IUPAC Nametert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)nc1
InChIInChI=1S/C24H29FN4O5/c1-24(2,3)34-23(32)28-12-10-27(11-13-28)22(31)29(20-7-5-6-18(25)14-20)16-19-9-8-17(15-26-19)21(30)33-4/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyGQYPCQCDMGGUPB-UHFFFAOYSA-N
XLogP3.69
TPSA92.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate (CID 140895167) is tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cccc(F)c2)nc1.
What is the InChIKey of tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is GQYPCQCDMGGUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5/c1-24(2,3)34-23(32)28-12-10-27(11-13-28)22(31)29(20-7-5-6-18(25)14-20)16-19-9-8-17(15-26-19)21(30)33-4/h5-9,14-15H,10-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 140895167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).