2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine

C22H26ClFN2 — CID 70053646

IUPAC2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine
SMILESCC1CNCC(C)([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)N1C
InChIInChI=1S/C22H26ClFN2/c1-14-12-25-13-22(2,26(14)3)21-11-19(15-4-7-17(24)8-5-15)18-9-6-16(23)10-20(18)21/h4-10,14,19,21,25H,11-13H2,1-3H3/t14?,19-,21-,22?/m0/s1
InChIKeyGTSUKGNVOYJJEI-BJZWLPFDSA-N
MW372.92 g/mol
LogP4.78
Rot. Bonds2

About 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine

2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine (PubChem CID 70053646) has the molecular formula C22H26ClFN2 and a molecular weight of 372.92 g/mol. Its IUPAC name is 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Name2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine
PubChem CID70053646
Molecular FormulaC22H26ClFN2
Molecular Weight372.92 g/mol
Exact Mass372.18
IUPAC Name2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine
SMILESCC1CNCC(C)([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)N1C
InChIInChI=1S/C22H26ClFN2/c1-14-12-25-13-22(2,26(14)3)21-11-19(15-4-7-17(24)8-5-15)18-9-6-16(23)10-20(18)21/h4-10,14,19,21,25H,11-13H2,1-3H3/t14?,19-,21-,22?/m0/s1
InChIKeyGTSUKGNVOYJJEI-BJZWLPFDSA-N
XLogP4.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine?
The IUPAC name of 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine (CID 70053646) is 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine.
What is the SMILES notation for 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine?
The canonical SMILES for 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine is CC1CNCC(C)([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(Cl)cc32)N1C.
What is the InChIKey of 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine?
The InChIKey is GTSUKGNVOYJJEI-BJZWLPFDSA-N. The full InChI is InChI=1S/C22H26ClFN2/c1-14-12-25-13-22(2,26(14)3)21-11-19(15-4-7-17(24)8-5-15)18-9-6-16(23)10-20(18)21/h4-10,14,19,21,25H,11-13H2,1-3H3/t14?,19-,21-,22?/m0/s1.
What are the key properties of 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine?
2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine has a molecular weight of 372.92 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine is sourced from PubChem (CID 70053646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).