[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C26H32FN3O5 — CID 25162333

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O5/c1-3-19(2)24(28-26(33)35-17-20-7-5-4-6-8-20)25(32)34-18-23(31)30-15-13-29(14-16-30)22-11-9-21(27)10-12-22/h4-12,19,24H,3,13-18H2,1-2H3,(H,28,33)/t19-,24-/m0/s1
InChIKeyZXTQYJZBVABHOQ-CYFREDJKSA-N
MW485.56 g/mol
LogP3.36
Rot. Bonds9

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 25162333) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID25162333
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H32FN3O5/c1-3-19(2)24(28-26(33)35-17-20-7-5-4-6-8-20)25(32)34-18-23(31)30-15-13-29(14-16-30)22-11-9-21(27)10-12-22/h4-12,19,24H,3,13-18H2,1-2H3,(H,28,33)/t19-,24-/m0/s1
InChIKeyZXTQYJZBVABHOQ-CYFREDJKSA-N
XLogP3.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 25162333) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ZXTQYJZBVABHOQ-CYFREDJKSA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-3-19(2)24(28-26(33)35-17-20-7-5-4-6-8-20)25(32)34-18-23(31)30-15-13-29(14-16-30)22-11-9-21(27)10-12-22/h4-12,19,24H,3,13-18H2,1-2H3,(H,28,33)/t19-,24-/m0/s1.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 485.56 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 25162333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).