methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate

C24H27F3N4O3 — CID 176561873

IUPACmethyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O3/c1-34-23(33)16-9-8-14(11-18(16)24(25,26)27)15-5-4-10-31(13-15)20(22(29)30)12-19(28)17-6-2-3-7-21(17)32/h2-3,6-9,11-12,15,32H,4-5,10,13,28-30H2,1H3/b19-12-
InChIKeyUYBQVOPHFAMSMP-UNOMPAQXSA-N
MW476.50 g/mol
LogP3.46
Rot. Bonds5

About methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate

methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate (PubChem CID 176561873) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
PubChem CID176561873
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Namemethyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O3/c1-34-23(33)16-9-8-14(11-18(16)24(25,26)27)15-5-4-10-31(13-15)20(22(29)30)12-19(28)17-6-2-3-7-21(17)32/h2-3,6-9,11-12,15,32H,4-5,10,13,28-30H2,1H3/b19-12-
InChIKeyUYBQVOPHFAMSMP-UNOMPAQXSA-N
XLogP3.46
TPSA127.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate 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

methyl 4-[1-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate
CID 176562156
ethyl 3-cyano-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
CID 176562694
1-[3-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]phenyl]butan-1-one
CID 176562077
ethane;methyl 4-piperidin-4-yl-2-(trifluoromethyl)benzoate
CID 170758523
ethyl 4-[5-methyl-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoate
CID 176562704
1-[3-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 166143876
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
methyl 2-(trifluoromethyl)benzoate
CID 2775578
N-[1-[1-[[4-fluoro-1-[2-methyl-4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]-3-methylindol-5-yl]-3-formamidopropanamide
CID 176562489
1-[2-benzyl-4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]ethanone
CID 145145627
2-[(1Z)-1,4,4-triamino-3-[4-[(dimethylamino)methyl]piperidin-1-yl]buta-1,3-dienyl]phenol
CID 145145816
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate (CID 176561873) is methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(C2CCCN(C(/C=C(\N)c3ccccc3O)=C(N)N)C2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is UYBQVOPHFAMSMP-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-34-23(33)16-9-8-14(11-18(16)24(25,26)27)15-5-4-10-31(13-15)20(22(29)30)12-19(28)17-6-2-3-7-21(17)32/h2-3,6-9,11-12,15,32H,4-5,10,13,28-30H2,1H3/b19-12-.
What are the key properties of methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate?
methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 476.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 176561873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).