1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol

C22H25FN2O — CID 10617994

IUPAC1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol
SMILESNc1ccc(C#CCCN2CCC(O)(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O/c23-20-8-4-19(5-9-20)17-22(26)12-15-25(16-13-22)14-2-1-3-18-6-10-21(24)11-7-18/h4-11,26H,2,12-17,24H2
InChIKeyDNDXMHMLUZVSPN-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.22
Rot. Bonds4

About 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol

1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol (PubChem CID 10617994) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol
PubChem CID10617994
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol
SMILESNc1ccc(C#CCCN2CCC(O)(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O/c23-20-8-4-19(5-9-20)17-22(26)12-15-25(16-13-22)14-2-1-3-18-6-10-21(24)11-7-18/h4-11,26H,2,12-17,24H2
InChIKeyDNDXMHMLUZVSPN-UHFFFAOYSA-N
XLogP3.22
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-Amino-phenyl)-but-3-ynyl]-4-benzyl-piperidin-4-ol
CID 10616737
1-[4-(4-Amino-phenyl)-but-3-ynyl]-4-(4-methyl-benzyl)-piperidin-4-ol
CID 10760169
4-{4-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-but-1-ynyl}-phenylamine
CID 10806801
1-[1-(4-Aminophenyl)-2-dimethylaminoethyl]cyclohexanol
CID 13520329
(1-(4-Aminophenethyl)piperidin-4-yl)diphenylmethanol
CID 118322617
2-[3-Fluoro-4-(piperidin-1-yl)phenyl]-4-phenylbut-3-yn-2-ol
CID 2853822
2,6-Bis[4-(dimethylamino)phenyl]-3,5-dimethyl-4-(prop-2-en-1-yl)piperidin-4-ol
CID 3148803
(2S)-2-(3-fluoro-4-piperidin-1-ylphenyl)-4-phenylbut-3-yn-2-ol
CID 682948
4-(4-Amino-2,6-difluorophenyl)-1-benzylpiperidin-4-ol
CID 11381559
4-(4-Amino-2-fluorophenyl)-1-benzylpiperidin-4-ol
CID 18005300
3,5-Difluoro-4-(1-methyl-4-hydroxyhexahydropyrid-4-yl)-aniline
CID 22996134
1-(4-Fluorophenyl)-1-(4-piperidinophenyl)-2-propyn-1-ol
CID 24763655

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol?
The IUPAC name of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol (CID 10617994) is 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol is Nc1ccc(C#CCCN2CCC(O)(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol?
The InChIKey is DNDXMHMLUZVSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O/c23-20-8-4-19(5-9-20)17-22(26)12-15-25(16-13-22)14-2-1-3-18-6-10-21(24)11-7-18/h4-11,26H,2,12-17,24H2.
What are the key properties of 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol?
1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol has a molecular weight of 352.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)but-3-ynyl]-4-[(4-fluorophenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 10617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).