[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C29H25F6N3O — CID 54406912

IUPAC[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H25F6N3O/c30-28(31,32)22-12-20(13-23(15-22)29(33,34)35)27(39)38-11-10-37(17-19-6-2-1-3-7-19)18-24(38)14-21-16-36-26-9-5-4-8-25(21)26/h1-9,12-13,15-16,24,36H,10-11,14,17-18H2/t24-/m1/s1
InChIKeyVRIPITSZLFTHLJ-XMMPIXPASA-N
MW545.53 g/mol
LogP6.77
Rot. Bonds5

About [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 54406912) has the molecular formula C29H25F6N3O and a molecular weight of 545.53 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID54406912
Molecular FormulaC29H25F6N3O
Molecular Weight545.53 g/mol
Exact Mass545.19
IUPAC Name[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H25F6N3O/c30-28(31,32)22-12-20(13-23(15-22)29(33,34)35)27(39)38-11-10-37(17-19-6-2-1-3-7-19)18-24(38)14-21-16-36-26-9-5-4-8-25(21)26/h1-9,12-13,15-16,24,36H,10-11,14,17-18H2/t24-/m1/s1
InChIKeyVRIPITSZLFTHLJ-XMMPIXPASA-N
XLogP6.77
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
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
[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
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
CID 54553412
[(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
[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
[(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 91014269
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 54406912) is [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccccc2)C[C@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is VRIPITSZLFTHLJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H25F6N3O/c30-28(31,32)22-12-20(13-23(15-22)29(33,34)35)27(39)38-11-10-37(17-19-6-2-1-3-7-19)18-24(38)14-21-16-36-26-9-5-4-8-25(21)26/h1-9,12-13,15-16,24,36H,10-11,14,17-18H2/t24-/m1/s1.
What are the key properties of [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 545.53 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 54406912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).