4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

C22H27ClN2 — CID 71498954

IUPAC4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILES[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C)C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1/i4D,5D,6D,7D,8D
InChIKeyBYPMJBXPNZMNQD-HKVKHNQNSA-N
MW359.96 g/mol
LogP4.94
Rot. Bonds2

About 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine

4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (PubChem CID 71498954) has the molecular formula C22H27ClN2 and a molecular weight of 359.96 g/mol. Its IUPAC name is 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.

Molecular Properties

Compound Name4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
PubChem CID71498954
Molecular FormulaC22H27ClN2
Molecular Weight359.96 g/mol
Exact Mass359.22
IUPAC Name4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
SMILES[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C)C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1/i4D,5D,6D,7D,8D
InChIKeyBYPMJBXPNZMNQD-HKVKHNQNSA-N
XLogP4.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.96
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The IUPAC name of 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine (CID 71498954) is 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine.
What is the SMILES notation for 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The canonical SMILES for 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C)C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].
What is the InChIKey of 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
The InChIKey is BYPMJBXPNZMNQD-HKVKHNQNSA-N. The full InChI is InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3/t19-,21+/m0/s1/i4D,5D,6D,7D,8D.
What are the key properties of 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine?
4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine has a molecular weight of 359.96 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine is sourced from PubChem (CID 71498954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).