tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate

C48H59BrF2N8O10 — CID 157055000

IUPACtert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nc1
InChIInChI=1S/C24H29FN4O5.C16H22FN3O3.C8H8BrNO2/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4;1-16(2,3)23-15(22)20-10-8-19(9-11-20)14(21)18-13-6-4-12(17)5-7-13;1-12-8(11)6-2-3-7(4-9)10-5-6/h5-10,15H,11-14,16H2,1-4H3;4-7H,8-11H2,1-3H3,(H,18,21);2-3,5H,4H2,1H3
InChIKeyAAQMMTJQGZETDB-UHFFFAOYSA-N
MW1025.95 g/mol
LogP8.36
Rot. Bonds7

About tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate

tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate (PubChem CID 157055000) has the molecular formula C48H59BrF2N8O10 and a molecular weight of 1025.95 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
PubChem CID157055000
Molecular FormulaC48H59BrF2N8O10
Molecular Weight1025.95 g/mol
Exact Mass1024.35
IUPAC Nametert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nc1
InChIInChI=1S/C24H29FN4O5.C16H22FN3O3.C8H8BrNO2/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4;1-16(2,3)23-15(22)20-10-8-19(9-11-20)14(21)18-13-6-4-12(17)5-7-13;1-12-8(11)6-2-3-7(4-9)10-5-6/h5-10,15H,11-14,16H2,1-4H3;4-7H,8-11H2,1-3H3,(H,18,21);2-3,5H,4H2,1H3
InChIKeyAAQMMTJQGZETDB-UHFFFAOYSA-N
XLogP8.36
TPSA193.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.95
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 134584107
methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 134584270
methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-3-fluoroanilino)methyl]pyridine-3-carboxylate
CID 140894379
methyl 6-[(2-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894384
Tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
CID 140894833
methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 140895042
Tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate
CID 140895167
4-[(3-Fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylic acid
CID 153713101
4-[(4-Fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylic acid
CID 153713109
methyl 6-[[2-fluoro-N-(piperidine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 159535678
methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 134584106
methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 134584269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate (CID 157055000) is tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.COC(=O)c1ccc(CBr)nc1.COC(=O)c1ccc(CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nc1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
The InChIKey is AAQMMTJQGZETDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5.C16H22FN3O3.C8H8BrNO2/c1-24(2,3)34-23(32)28-13-11-27(12-14-28)22(31)29(20-9-6-18(25)7-10-20)16-19-8-5-17(15-26-19)21(30)33-4;1-16(2,3)23-15(22)20-10-8-19(9-11-20)14(21)18-13-6-4-12(17)5-7-13;1-12-8(11)6-2-3-7(4-9)10-5-6/h5-10,15H,11-14,16H2,1-4H3;4-7H,8-11H2,1-3H3,(H,18,21);2-3,5H,4H2,1H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate?
tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate has a molecular weight of 1025.95 g/mol, XLogP of 8.36, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-(bromomethyl)pyridine-3-carboxylate is sourced from PubChem (CID 157055000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).