[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate

C26H32FN3O4 — CID 2997723

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C26H32FN3O4/c1-18(2)30(19(3)4)24(31)17-34-26(33)23-8-6-5-7-22(23)25(32)29-15-13-28(14-16-29)21-11-9-20(27)10-12-21/h5-12,18-19H,13-17H2,1-4H3
InChIKeyOWAMMHNWPRJQIY-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.59
Rot. Bonds7

About [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate (PubChem CID 2997723) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
PubChem CID2997723
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate
SMILESCC(C)N(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C26H32FN3O4/c1-18(2)30(19(3)4)24(31)17-34-26(33)23-8-6-5-7-22(23)25(32)29-15-13-28(14-16-29)21-11-9-20(27)10-12-21/h5-12,18-19H,13-17H2,1-4H3
InChIKeyOWAMMHNWPRJQIY-UHFFFAOYSA-N
XLogP3.59
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate (CID 2997723) is [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate is CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
The InChIKey is OWAMMHNWPRJQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-18(2)30(19(3)4)24(31)17-34-26(33)23-8-6-5-7-22(23)25(32)29-15-13-28(14-16-29)21-11-9-20(27)10-12-21/h5-12,18-19H,13-17H2,1-4H3.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate has a molecular weight of 469.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2997723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).