[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C30H36Cl2F6N4O2 — CID 87947111

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC[C@H]1COCCN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.Cl.Cl
InChIInChI=1S/C30H34F6N4O2.2ClH/c1-2-24-19-42-12-11-39(24)9-7-38-8-10-40(25(18-38)15-21-17-37-27-6-4-3-5-26(21)27)28(41)20-13-22(29(31,32)33)16-23(14-20)30(34,35)36;;/h3-6,13-14,16-17,24-25,37H,2,7-12,15,18-19H2,1H3;2*1H/t24-,25+;;/m0../s1
InChIKeyWSWPTQXFRLUGFJ-PEAFHPNTSA-N
MW669.54 g/mol
LogP6.53
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 87947111) has the molecular formula C30H36Cl2F6N4O2 and a molecular weight of 669.54 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID87947111
Molecular FormulaC30H36Cl2F6N4O2
Molecular Weight669.54 g/mol
Exact Mass668.21
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC[C@H]1COCCN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.Cl.Cl
InChIInChI=1S/C30H34F6N4O2.2ClH/c1-2-24-19-42-12-11-39(24)9-7-38-8-10-40(25(18-38)15-21-17-37-27-6-4-3-5-26(21)27)28(41)20-13-22(29(31,32)33)16-23(14-20)30(34,35)36;;/h3-6,13-14,16-17,24-25,37H,2,7-12,15,18-19H2,1H3;2*1H/t24-,25+;;/m0../s1
InChIKeyWSWPTQXFRLUGFJ-PEAFHPNTSA-N
XLogP6.53
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.54
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
CID 87947286
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
CID 87941601
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
[(2R)-2-(1H-indol-3-ylmethyl)-4-[[5-(morpholin-4-ylmethyl)-2H-triazol-4-yl]methyl]piperazin-1-yl]-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 58599407
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(4-methoxy-3-pyridinyl)propyl]piperazin-1-yl]methanone
CID 87947280
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[3-(2-morpholin-4-ylethoxyamino)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 90801141
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 87947111) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is CC[C@H]1COCCN1CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.Cl.Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is WSWPTQXFRLUGFJ-PEAFHPNTSA-N. The full InChI is InChI=1S/C30H34F6N4O2.2ClH/c1-2-24-19-42-12-11-39(24)9-7-38-8-10-40(25(18-38)15-21-17-37-27-6-4-3-5-26(21)27)28(41)20-13-22(29(31,32)33)16-23(14-20)30(34,35)36;;/h3-6,13-14,16-17,24-25,37H,2,7-12,15,18-19H2,1H3;2*1H/t24-,25+;;/m0../s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 669.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-[(3S)-3-ethylmorpholin-4-yl]ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 87947111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).