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

C24H20F6N4O — CID 86751332

IUPAC2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C24H20F6N4O/c25-23(26,27)17-9-15(10-18(12-17)24(28,29)30)22(35)34-8-7-33(6-5-31)14-19(34)11-16-13-32-21-4-2-1-3-20(16)21/h1-4,9-10,12-13,19,32H,6-8,11,14H2/t19-/m1/s1
InChIKeyCVOBLIYIJFPOCS-LJQANCHMSA-N
MW494.44 g/mol
LogP5.10
Rot. Bonds4

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

2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile (PubChem CID 86751332) has the molecular formula C24H20F6N4O and a molecular weight of 494.44 g/mol. Its IUPAC name is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
PubChem CID86751332
Molecular FormulaC24H20F6N4O
Molecular Weight494.44 g/mol
Exact Mass494.15
IUPAC Name2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C24H20F6N4O/c25-23(26,27)17-9-15(10-18(12-17)24(28,29)30)22(35)34-8-7-33(6-5-31)14-19(34)11-16-13-32-21-4-2-1-3-20(16)21/h1-4,9-10,12-13,19,32H,6-8,11,14H2/t19-/m1/s1
InChIKeyCVOBLIYIJFPOCS-LJQANCHMSA-N
XLogP5.10
TPSA63.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
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
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
CID 54553412
[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
[(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

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]acetonitrile?
The IUPAC name of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile (CID 86751332) is 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile?
The InChIKey is CVOBLIYIJFPOCS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20F6N4O/c25-23(26,27)17-9-15(10-18(12-17)24(28,29)30)22(35)34-8-7-33(6-5-31)14-19(34)11-16-13-32-21-4-2-1-3-20(16)21/h1-4,9-10,12-13,19,32H,6-8,11,14H2/t19-/m1/s1.
What are the key properties of 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile?
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile has a molecular weight of 494.44 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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]acetonitrile is sourced from PubChem (CID 86751332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).