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

C25H23F6N3O2 — CID 87940298

IUPAC3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
SMILESO=CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H23F6N3O2/c26-24(27,28)18-10-16(11-19(13-18)25(29,30)31)23(36)34-8-7-33(6-3-9-35)15-20(34)12-17-14-32-22-5-2-1-4-21(17)22/h1-2,4-5,9-11,13-14,20,32H,3,6-8,12,15H2/t20-/m1/s1
InChIKeyUYTWONMLNOTZBF-HXUWFJFHSA-N
MW511.47 g/mol
LogP5.16
Rot. Bonds6

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

3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal (PubChem CID 87940298) has the molecular formula C25H23F6N3O2 and a molecular weight of 511.47 g/mol. Its IUPAC name is 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
PubChem CID87940298
Molecular FormulaC25H23F6N3O2
Molecular Weight511.47 g/mol
Exact Mass511.17
IUPAC Name3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
SMILESO=CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H23F6N3O2/c26-24(27,28)18-10-16(11-19(13-18)25(29,30)31)23(36)34-8-7-33(6-3-9-35)15-20(34)12-17-14-32-22-5-2-1-4-21(17)22/h1-2,4-5,9-11,13-14,20,32H,3,6-8,12,15H2/t20-/m1/s1
InChIKeyUYTWONMLNOTZBF-HXUWFJFHSA-N
XLogP5.16
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
[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
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
[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-[2-[(3S)-3-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
CID 87947286
[(2R)-4-[3-(2-aminoethoxyamino)but-2-enyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 91014269
[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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal?
The IUPAC name of 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal (CID 87940298) is 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal.
What is the SMILES notation for 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal?
The canonical SMILES for 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal is O=CCCN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal?
The InChIKey is UYTWONMLNOTZBF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23F6N3O2/c26-24(27,28)18-10-16(11-19(13-18)25(29,30)31)23(36)34-8-7-33(6-3-9-35)15-20(34)12-17-14-32-22-5-2-1-4-21(17)22/h1-2,4-5,9-11,13-14,20,32H,3,6-8,12,15H2/t20-/m1/s1.
What are the key properties of 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal?
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal has a molecular weight of 511.47 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal is sourced from PubChem (CID 87940298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).