2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

C23H29Cl2F3N2O — CID 13154814

IUPAC2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCc1ccc([C@@H]2C[C@@H](N3CCN(CCO)CC3)c3cc(C(F)(F)F)ccc32)cc1.Cl.Cl
InChIInChI=1S/C23H27F3N2O.2ClH/c1-16-2-4-17(5-3-16)20-15-22(28-10-8-27(9-11-28)12-13-29)21-14-18(23(24,25)26)6-7-19(20)21;;/h2-7,14,20,22,29H,8-13,15H2,1H3;2*1H/t20-,22+;;/m0../s1
InChIKeyQUYBIFHKBYHUNI-ULXOMSGMSA-N
MW477.40 g/mol
LogP5.04
Rot. Bonds4

About 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride

2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 13154814) has the molecular formula C23H29Cl2F3N2O and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
PubChem CID13154814
Molecular FormulaC23H29Cl2F3N2O
Molecular Weight477.40 g/mol
Exact Mass476.16
IUPAC Name2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride
SMILESCc1ccc([C@@H]2C[C@@H](N3CCN(CCO)CC3)c3cc(C(F)(F)F)ccc32)cc1.Cl.Cl
InChIInChI=1S/C23H27F3N2O.2ClH/c1-16-2-4-17(5-3-16)20-15-22(28-10-8-27(9-11-28)12-13-29)21-14-18(23(24,25)26)6-7-19(20)21;;/h2-7,14,20,22,29H,8-13,15H2,1H3;2*1H/t20-,22+;;/m0../s1
InChIKeyQUYBIFHKBYHUNI-ULXOMSGMSA-N
XLogP5.04
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride (CID 13154814) is 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is Cc1ccc([C@@H]2C[C@@H](N3CCN(CCO)CC3)c3cc(C(F)(F)F)ccc32)cc1.Cl.Cl.
What is the InChIKey of 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is QUYBIFHKBYHUNI-ULXOMSGMSA-N. The full InChI is InChI=1S/C23H27F3N2O.2ClH/c1-16-2-4-17(5-3-16)20-15-22(28-10-8-27(9-11-28)12-13-29)21-14-18(23(24,25)26)6-7-19(20)21;;/h2-7,14,20,22,29H,8-13,15H2,1H3;2*1H/t20-,22+;;/m0../s1.
What are the key properties of 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride?
2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 477.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,3S)-3-(4-methylphenyl)-6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 13154814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).