(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde

C23H19F6N3O2 — CID 90744706

IUPAC(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H19F6N3O2/c24-22(25,26)16-7-14(8-17(10-16)23(27,28)29)21(34)32-6-5-31(13-33)12-18(32)9-15-11-30-20-4-2-1-3-19(15)20/h1-4,7-8,10-11,13,18,30H,5-6,9,12H2/t18-/m1/s1
InChIKeyXPWJVRPSYIKVGW-GOSISDBHSA-N
MW483.41 g/mol
LogP4.73
Rot. Bonds4

About (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde

(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde (PubChem CID 90744706) has the molecular formula C23H19F6N3O2 and a molecular weight of 483.41 g/mol. Its IUPAC name is (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
PubChem CID90744706
Molecular FormulaC23H19F6N3O2
Molecular Weight483.41 g/mol
Exact Mass483.14
IUPAC Name(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C23H19F6N3O2/c24-22(25,26)16-7-14(8-17(10-16)23(27,28)29)21(34)32-6-5-31(13-33)12-18(32)9-15-11-30-20-4-2-1-3-19(15)20/h1-4,7-8,10-11,13,18,30H,5-6,9,12H2/t18-/m1/s1
InChIKeyXPWJVRPSYIKVGW-GOSISDBHSA-N
XLogP4.73
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
[(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
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
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-4-[2-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
CID 87941601
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-(1H-indol-3-ylmethyl)-4-[2-(2-morpholin-4-ylethoxyamino)ethenyl]piperazin-1-yl]methanone
CID 90825707
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
[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
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 54452917
[3,5-bis(trifluoromethyl)phenyl]-[(3R,7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 87667647

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde?
The IUPAC name of (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde (CID 90744706) is (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde.
What is the SMILES notation for (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde?
The canonical SMILES for (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde is O=CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde?
The InChIKey is XPWJVRPSYIKVGW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19F6N3O2/c24-22(25,26)16-7-14(8-17(10-16)23(27,28)29)21(34)32-6-5-31(13-33)12-18(32)9-15-11-30-20-4-2-1-3-19(15)20/h1-4,7-8,10-11,13,18,30H,5-6,9,12H2/t18-/m1/s1.
What are the key properties of (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde?
(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde has a molecular weight of 483.41 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 90744706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).