(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride

C30H28ClF3N4O2 — CID 67596923

IUPAC(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCl.Nc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F3N4O2.ClH/c31-30(32,33)23-14-21(15-24(34)17-23)29(39)37-13-12-36(28(38)11-10-20-6-2-1-3-7-20)19-25(37)16-22-18-35-27-9-5-4-8-26(22)27;/h1-11,14-15,17-18,25,35H,12-13,16,19,34H2;1H/b11-10+;
InChIKeyVNKYHEXITBDPJE-ASTDGNLGSA-N
MW569.03 g/mol
LogP5.80
Rot. Bonds5

About (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride

(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride (PubChem CID 67596923) has the molecular formula C30H28ClF3N4O2 and a molecular weight of 569.03 g/mol. Its IUPAC name is (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
PubChem CID67596923
Molecular FormulaC30H28ClF3N4O2
Molecular Weight569.03 g/mol
Exact Mass568.19
IUPAC Name(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
SMILESCl.Nc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C30H27F3N4O2.ClH/c31-30(32,33)23-14-21(15-24(34)17-23)29(39)37-13-12-36(28(38)11-10-20-6-2-1-3-7-20)19-25(37)16-22-18-35-27-9-5-4-8-26(22)27;/h1-11,14-15,17-18,25,35H,12-13,16,19,34H2;1H/b11-10+;
InChIKeyVNKYHEXITBDPJE-ASTDGNLGSA-N
XLogP5.80
TPSA82.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbaldehyde
CID 90744706
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 74004477
1-[2-amino-3-(1H-indol-3-ylmethyl)-4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 67706124
[(2R)-4-benzyl-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 54406912
3-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propanal
CID 87940298
1-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]propan-2-one
CID 86594235
N-[4-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 54452917
2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetonitrile
CID 86751332
benzyl 2-[(3R)-4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]acetate
CID 86753900
4-[4-[3,5-bis(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]butan-2-one
CID 21041077
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-(1,3-dioxolan-2-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone
CID 87941601

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride (CID 67596923) is (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride is Cl.Nc1cc(C(=O)N2CCN(C(=O)/C=C/c3ccccc3)CC2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
The InChIKey is VNKYHEXITBDPJE-ASTDGNLGSA-N. The full InChI is InChI=1S/C30H27F3N4O2.ClH/c31-30(32,33)23-14-21(15-24(34)17-23)29(39)37-13-12-36(28(38)11-10-20-6-2-1-3-7-20)19-25(37)16-22-18-35-27-9-5-4-8-26(22)27;/h1-11,14-15,17-18,25,35H,12-13,16,19,34H2;1H/b11-10+;.
What are the key properties of (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride?
(E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride has a molecular weight of 569.03 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-amino-5-(trifluoromethyl)benzoyl]-3-(1H-indol-3-ylmethyl)piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride is sourced from PubChem (CID 67596923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).