1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone

C23H32ClN3O2 — CID 89247003

IUPAC1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone
SMILESC=C(Nc1ccc(Cl)cc1C(=C)N1C[C@H](C)C[C@H](C)C1)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C23H32ClN3O2/c1-14-8-15(2)12-26(11-14)17(4)21-9-19(24)6-7-22(21)25-16(3)23-10-20(29)13-27(23)18(5)28/h6-7,9,14-15,20,23,25,29H,3-4,8,10-13H2,1-2,5H3/t14-,15+,20-,23+/m1/s1
InChIKeyNWEDTLXKKREYOY-SGTQABJPSA-N
MW417.98 g/mol
LogP4.20
Rot. Bonds5

About 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone

1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 89247003) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID89247003
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone
SMILESC=C(Nc1ccc(Cl)cc1C(=C)N1C[C@H](C)C[C@H](C)C1)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C23H32ClN3O2/c1-14-8-15(2)12-26(11-14)17(4)21-9-19(24)6-7-22(21)25-16(3)23-10-20(29)13-27(23)18(5)28/h6-7,9,14-15,20,23,25,29H,3-4,8,10-13H2,1-2,5H3/t14-,15+,20-,23+/m1/s1
InChIKeyNWEDTLXKKREYOY-SGTQABJPSA-N
XLogP4.20
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone (CID 89247003) is 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone is C=C(Nc1ccc(Cl)cc1C(=C)N1C[C@H](C)C[C@H](C)C1)[C@@H]1C[C@@H](O)CN1C(C)=O.
What is the InChIKey of 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is NWEDTLXKKREYOY-SGTQABJPSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-14-8-15(2)12-26(11-14)17(4)21-9-19(24)6-7-22(21)25-16(3)23-10-20(29)13-27(23)18(5)28/h6-7,9,14-15,20,23,25,29H,3-4,8,10-13H2,1-2,5H3/t14-,15+,20-,23+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone?
1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 417.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[1-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 89247003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).