2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol

C20H23F3N4O — CID 90887533

IUPAC2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol
SMILES[H]/N=C/C1=CCC=CC=C1C(=C)c1nc(NC(N)(CC)CO)ccc1C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-3-19(25,12-28)27-17-10-9-16(20(21,22)23)18(26-17)13(2)15-8-6-4-5-7-14(15)11-24/h4,6-11,24,28H,2-3,5,12,25H2,1H3,(H,26,27)/b24-11+
InChIKeyLYDOFIOAUIAOFN-BHGWPJFGSA-N
MW392.43 g/mol
LogP4.05
Rot. Bonds7

About 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol

2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol (PubChem CID 90887533) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol
PubChem CID90887533
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol
SMILES[H]/N=C/C1=CCC=CC=C1C(=C)c1nc(NC(N)(CC)CO)ccc1C(F)(F)F
InChIInChI=1S/C20H23F3N4O/c1-3-19(25,12-28)27-17-10-9-16(20(21,22)23)18(26-17)13(2)15-8-6-4-5-7-14(15)11-24/h4,6-11,24,28H,2-3,5,12,25H2,1H3,(H,26,27)/b24-11+
InChIKeyLYDOFIOAUIAOFN-BHGWPJFGSA-N
XLogP4.05
TPSA95.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol?
The IUPAC name of 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol (CID 90887533) is 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol.
What is the SMILES notation for 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol?
The canonical SMILES for 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol is [H]/N=C/C1=CCC=CC=C1C(=C)c1nc(NC(N)(CC)CO)ccc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol?
The InChIKey is LYDOFIOAUIAOFN-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H23F3N4O/c1-3-19(25,12-28)27-17-10-9-16(20(21,22)23)18(26-17)13(2)15-8-6-4-5-7-14(15)11-24/h4,6-11,24,28H,2-3,5,12,25H2,1H3,(H,26,27)/b24-11+.
What are the key properties of 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol?
2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol has a molecular weight of 392.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[6-[1-(7-methanimidoylcyclohepta-1,3,6-trien-1-yl)ethenyl]-5-(trifluoromethyl)-2-pyridinyl]amino]butan-1-ol is sourced from PubChem (CID 90887533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).