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

C21H25ClN2 — CID 89287174

IUPAC1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
SMILES[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m0/s1/i3D,4D,5D,6D,7D
InChIKeyFBCSWIXKXHSYBN-LSQWYULJSA-N
MW345.93 g/mol
LogP4.60
Rot. Bonds2

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

1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine (PubChem CID 89287174) has the molecular formula C21H25ClN2 and a molecular weight of 345.93 g/mol. Its IUPAC name is 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine.

Molecular Properties

Compound Name1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
PubChem CID89287174
Molecular FormulaC21H25ClN2
Molecular Weight345.93 g/mol
Exact Mass345.20
IUPAC Name1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine
SMILES[2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m0/s1/i3D,4D,5D,6D,7D
InChIKeyFBCSWIXKXHSYBN-LSQWYULJSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.93
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
The IUPAC name of 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine (CID 89287174) is 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine.
What is the SMILES notation for 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
The canonical SMILES for 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine is [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H].
What is the InChIKey of 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
The InChIKey is FBCSWIXKXHSYBN-LSQWYULJSA-N. The full InChI is InChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m0/s1/i3D,4D,5D,6D,7D.
What are the key properties of 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine?
1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine has a molecular weight of 345.93 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-6-chloro-3-(2,3,4,5,6-pentadeuteriophenyl)-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylpiperazine is sourced from PubChem (CID 89287174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).