1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone

C16H17Cl2F3N2O2 — CID 150513257

IUPAC1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CN([C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O2/c1-8-7-22(2-3-23(8)15(25)16(19,20)21)14-11-4-9(17)5-12(18)10(11)6-13(14)24/h4-5,8,13-14,24H,2-3,6-7H2,1H3/t8-,13-,14-/m1/s1
InChIKeyIAHJERIEQNGJDM-GFWSLJDESA-N
MW397.22 g/mol
LogP3.05
Rot. Bonds1

About 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone

1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 150513257) has the molecular formula C16H17Cl2F3N2O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID150513257
Molecular FormulaC16H17Cl2F3N2O2
Molecular Weight397.22 g/mol
Exact Mass396.06
IUPAC Name1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC[C@@H]1CN([C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C16H17Cl2F3N2O2/c1-8-7-22(2-3-23(8)15(25)16(19,20)21)14-11-4-9(17)5-12(18)10(11)6-13(14)24/h4-5,8,13-14,24H,2-3,6-7H2,1H3/t8-,13-,14-/m1/s1
InChIKeyIAHJERIEQNGJDM-GFWSLJDESA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 150513257) is 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone is C[C@@H]1CN([C@@H]2c3cc(Cl)cc(Cl)c3C[C@H]2O)CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IAHJERIEQNGJDM-GFWSLJDESA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O2/c1-8-7-22(2-3-23(8)15(25)16(19,20)21)14-11-4-9(17)5-12(18)10(11)6-13(14)24/h4-5,8,13-14,24H,2-3,6-7H2,1H3/t8-,13-,14-/m1/s1.
What are the key properties of 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 397.22 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 150513257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).