2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone

C34H39F6N5O2 — CID 54553412

IUPAC2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C34H39F6N5O2/c35-33(36,37)25-16-23(17-26(19-25)34(38,39)40)32(47)45-15-10-42(21-28(45)18-24-20-41-30-9-5-4-8-29(24)30)22-31(46)44-13-11-43(12-14-44)27-6-2-1-3-7-27/h4-5,8-9,16-17,19-20,27-28,41H,1-3,6-7,10-15,18,21-22H2/t28-/m1/s1
InChIKeyZLLWGQDFSFEHKY-MUUNZHRXSA-N
MW663.71 g/mol
LogP6.05
Rot. Bonds6

About 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone

2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone (PubChem CID 54553412) has the molecular formula C34H39F6N5O2 and a molecular weight of 663.71 g/mol. Its IUPAC name is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
PubChem CID54553412
Molecular FormulaC34H39F6N5O2
Molecular Weight663.71 g/mol
Exact Mass663.30
IUPAC Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C34H39F6N5O2/c35-33(36,37)25-16-23(17-26(19-25)34(38,39)40)32(47)45-15-10-42(21-28(45)18-24-20-41-30-9-5-4-8-29(24)30)22-31(46)44-13-11-43(12-14-44)27-6-2-1-3-7-27/h4-5,8-9,16-17,19-20,27-28,41H,1-3,6-7,10-15,18,21-22H2/t28-/m1/s1
InChIKeyZLLWGQDFSFEHKY-MUUNZHRXSA-N
XLogP6.05
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.71
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
[(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
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077
[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
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one
CID 18391355
(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride
CID 18391354
[3,5-bis(trifluoromethyl)phenyl]-[6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 85070946

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone (CID 54553412) is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone is O=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
The InChIKey is ZLLWGQDFSFEHKY-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H39F6N5O2/c35-33(36,37)25-16-23(17-26(19-25)34(38,39)40)32(47)45-15-10-42(21-28(45)18-24-20-41-30-9-5-4-8-29(24)30)22-31(46)44-13-11-43(12-14-44)27-6-2-1-3-7-27/h4-5,8-9,16-17,19-20,27-28,41H,1-3,6-7,10-15,18,21-22H2/t28-/m1/s1.
What are the key properties of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone?
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone has a molecular weight of 663.71 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone is sourced from PubChem (CID 54553412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).