[5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate

C28H33Cl2FN6O3 — CID 11855222

IUPAC[5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate
SMILESCC[C@H]1CN(c2ncc(-c3nnc(COC(C)=O)o3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H33Cl2FN6O3/c1-3-22-16-36(27-24(30)12-20(14-32-27)28-34-33-26(40-28)17-39-18(2)38)10-11-37(22)23-6-8-35(9-7-23)15-19-4-5-21(29)13-25(19)31/h4-5,12-14,22-23H,3,6-11,15-17H2,1-2H3/t22-/m0/s1
InChIKeyFMSBSTVFAKWAHA-QFIPXVFZSA-N
MW591.52 g/mol
LogP5.21
Rot. Bonds8

About [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate

[5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate (PubChem CID 11855222) has the molecular formula C28H33Cl2FN6O3 and a molecular weight of 591.52 g/mol. Its IUPAC name is [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate
PubChem CID11855222
Molecular FormulaC28H33Cl2FN6O3
Molecular Weight591.52 g/mol
Exact Mass590.20
IUPAC Name[5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate
SMILESCC[C@H]1CN(c2ncc(-c3nnc(COC(C)=O)o3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C28H33Cl2FN6O3/c1-3-22-16-36(27-24(30)12-20(14-32-27)28-34-33-26(40-28)17-39-18(2)38)10-11-37(22)23-6-8-35(9-7-23)15-19-4-5-21(29)13-25(19)31/h4-5,12-14,22-23H,3,6-11,15-17H2,1-2H3/t22-/m0/s1
InChIKeyFMSBSTVFAKWAHA-QFIPXVFZSA-N
XLogP5.21
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate?
The IUPAC name of [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate (CID 11855222) is [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate.
What is the SMILES notation for [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate?
The canonical SMILES for [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate is CC[C@H]1CN(c2ncc(-c3nnc(COC(C)=O)o3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate?
The InChIKey is FMSBSTVFAKWAHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33Cl2FN6O3/c1-3-22-16-36(27-24(30)12-20(14-32-27)28-34-33-26(40-28)17-39-18(2)38)10-11-37(22)23-6-8-35(9-7-23)15-19-4-5-21(29)13-25(19)31/h4-5,12-14,22-23H,3,6-11,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate?
[5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate has a molecular weight of 591.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl acetate is sourced from PubChem (CID 11855222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).