1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol

C20H21F3N2O — CID 46939400

IUPAC1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESCC(C)(CC(O)(CC#Cc1ccncc1N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H21F3N2O/c1-18(2,16-8-4-3-5-9-16)14-19(26,20(21,22)23)11-6-7-15-10-12-25-13-17(15)24/h3-5,8-10,12-13,26H,11,14,24H2,1-2H3
InChIKeySUKGDVDRZMUJPZ-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.07
Rot. Bonds4

About 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol

1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol (PubChem CID 46939400) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol.

Molecular Properties

Compound Name1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol
PubChem CID46939400
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol
SMILESCC(C)(CC(O)(CC#Cc1ccncc1N)C(F)(F)F)c1ccccc1
InChIInChI=1S/C20H21F3N2O/c1-18(2,16-8-4-3-5-9-16)14-19(26,20(21,22)23)11-6-7-15-10-12-25-13-17(15)24/h3-5,8-10,12-13,26H,11,14,24H2,1-2H3
InChIKeySUKGDVDRZMUJPZ-UHFFFAOYSA-N
XLogP4.07
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The IUPAC name of 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol (CID 46939400) is 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol.
What is the SMILES notation for 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The canonical SMILES for 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol is CC(C)(CC(O)(CC#Cc1ccncc1N)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol?
The InChIKey is SUKGDVDRZMUJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-18(2,16-8-4-3-5-9-16)14-19(26,20(21,22)23)11-6-7-15-10-12-25-13-17(15)24/h3-5,8-10,12-13,26H,11,14,24H2,1-2H3.
What are the key properties of 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol?
1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol has a molecular weight of 362.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-pyridinyl)-6-methyl-6-phenyl-4-(trifluoromethyl)hept-1-yn-4-ol is sourced from PubChem (CID 46939400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).