3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one

C24H29FN2O3 — CID 158489418

IUPAC3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cccc(F)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C24H29FN2O3/c1-17-13-26(24(30)11-8-19-4-3-5-22(25)12-19)14-18(2)27(17)15-20-6-9-21(10-7-20)23(29)16-28/h3-7,9-10,12,17-18,28H,8,11,13-16H2,1-2H3/t17-,18+
InChIKeyHIMYGNXOTRUABY-HDICACEKSA-N
MW412.51 g/mol
LogP3.05
Rot. Bonds7

About 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one

3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 158489418) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
PubChem CID158489418
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cccc(F)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1
InChIInChI=1S/C24H29FN2O3/c1-17-13-26(24(30)11-8-19-4-3-5-22(25)12-19)14-18(2)27(17)15-20-6-9-21(10-7-20)23(29)16-28/h3-7,9-10,12,17-18,28H,8,11,13-16H2,1-2H3/t17-,18+
InChIKeyHIMYGNXOTRUABY-HDICACEKSA-N
XLogP3.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one (CID 158489418) is 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)CCc2cccc(F)c2)C[C@H](C)N1Cc1ccc(C(=O)CO)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is HIMYGNXOTRUABY-HDICACEKSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-17-13-26(24(30)11-8-19-4-3-5-22(25)12-19)14-18(2)27(17)15-20-6-9-21(10-7-20)23(29)16-28/h3-7,9-10,12,17-18,28H,8,11,13-16H2,1-2H3/t17-,18+.
What are the key properties of 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one?
3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 412.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 158489418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).