1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol

C27H33F3N6O — CID 145371714

IUPAC1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESNNc1nc(N)cc(C(CCCN2CCC(c3cccc(C(F)(F)F)c3)C(O)C2)c2ccccc2)c1N
InChIInChI=1S/C27H33F3N6O/c28-27(29,30)19-9-4-8-18(14-19)21-11-13-36(16-23(21)37)12-5-10-20(17-6-2-1-3-7-17)22-15-24(31)34-26(35-33)25(22)32/h1-4,6-9,14-15,20-21,23,37H,5,10-13,16,32-33H2,(H3,31,34,35)
InChIKeyTWRAGRKGROAYAO-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.31
Rot. Bonds8

About 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol

1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol (PubChem CID 145371714) has the molecular formula C27H33F3N6O and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
PubChem CID145371714
Molecular FormulaC27H33F3N6O
Molecular Weight514.60 g/mol
Exact Mass514.27
IUPAC Name1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
SMILESNNc1nc(N)cc(C(CCCN2CCC(c3cccc(C(F)(F)F)c3)C(O)C2)c2ccccc2)c1N
InChIInChI=1S/C27H33F3N6O/c28-27(29,30)19-9-4-8-18(14-19)21-11-13-36(16-23(21)37)12-5-10-20(17-6-2-1-3-7-17)22-15-24(31)34-26(35-33)25(22)32/h1-4,6-9,14-15,20-21,23,37H,5,10-13,16,32-33H2,(H3,31,34,35)
InChIKeyTWRAGRKGROAYAO-UHFFFAOYSA-N
XLogP4.31
TPSA126.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol 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

3-[[3-(3,6-Diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]-(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]-1,1,1-trifluoropropan-2-ol
CID 145371826
1-[(4R)-4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099251
1-[4-(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155099252
1,5-Diphenyl-5-(2,3,6-triamino-4-pyridinyl)pentan-2-ol
CID 130450718
[4-[2-(3,6-Diamino-2-hydrazinyl-4-pyridinyl)-2-phenylethyl]phenyl]methanol
CID 130451182
Benzene;6-hydrazinyl-4-[3-(oxan-3-ylamino)-1-phenylpropyl]pyridine-2,5-diamine
CID 145371680
(1S)-5-[[3-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-3-phenylpropyl]amino]-2-phenylcyclohexan-1-ol
CID 145371771
4-(3-Amino-1-phenylpropyl)-6-hydrazinylpyridine-2,5-diamine;2-phenyloxane
CID 145371810

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The IUPAC name of 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol (CID 145371714) is 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol.
What is the SMILES notation for 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The canonical SMILES for 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol is NNc1nc(N)cc(C(CCCN2CCC(c3cccc(C(F)(F)F)c3)C(O)C2)c2ccccc2)c1N.
What is the InChIKey of 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
The InChIKey is TWRAGRKGROAYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O/c28-27(29,30)19-9-4-8-18(14-19)21-11-13-36(16-23(21)37)12-5-10-20(17-6-2-1-3-7-17)22-15-24(31)34-26(35-33)25(22)32/h1-4,6-9,14-15,20-21,23,37H,5,10-13,16,32-33H2,(H3,31,34,35).
What are the key properties of 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol?
1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol has a molecular weight of 514.60 g/mol, XLogP of 4.31, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-diamino-2-hydrazinyl-4-pyridinyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperidin-3-ol is sourced from PubChem (CID 145371714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).