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

C23H29FN2 — CID 18665064

IUPAC4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCc1ccc2c(c1)[C@@H](N1CCN(C)C(C)(C)C1)C[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C23H29FN2/c1-16-5-10-19-20(17-6-8-18(24)9-7-17)14-22(21(19)13-16)26-12-11-25(4)23(2,3)15-26/h5-10,13,20,22H,11-12,14-15H2,1-4H3/t20-,22+/m1/s1
InChIKeyQMRDYJDBHVLYNI-IRLDBZIGSA-N
MW352.50 g/mol
LogP4.74
Rot. Bonds2

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

4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (PubChem CID 18665064) has the molecular formula C23H29FN2 and a molecular weight of 352.50 g/mol. Its IUPAC name is 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
PubChem CID18665064
Molecular FormulaC23H29FN2
Molecular Weight352.50 g/mol
Exact Mass352.23
IUPAC Name4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILESCc1ccc2c(c1)[C@@H](N1CCN(C)C(C)(C)C1)C[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C23H29FN2/c1-16-5-10-19-20(17-6-8-18(24)9-7-17)14-22(21(19)13-16)26-12-11-25(4)23(2,3)15-26/h5-10,13,20,22H,11-12,14-15H2,1-4H3/t20-,22+/m1/s1
InChIKeyQMRDYJDBHVLYNI-IRLDBZIGSA-N
XLogP4.74
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The IUPAC name of 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (CID 18665064) is 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is Cc1ccc2c(c1)[C@@H](N1CCN(C)C(C)(C)C1)C[C@@H]2c1ccc(F)cc1.
What is the InChIKey of 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The InChIKey is QMRDYJDBHVLYNI-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H29FN2/c1-16-5-10-19-20(17-6-8-18(24)9-7-17)14-22(21(19)13-16)26-12-11-25(4)23(2,3)15-26/h5-10,13,20,22H,11-12,14-15H2,1-4H3/t20-,22+/m1/s1.
What are the key properties of 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine has a molecular weight of 352.50 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-(4-fluorophenyl)-6-methyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 18665064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).