(6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol

C27H41F4N3O — CID 143024427

IUPAC(6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol
SMILESCC/C=C(/C=C(\N)CC(O)(CC(C)(C)c1cccc(F)c1)C(F)(F)F)C/C=C(\N)N(CC)CCC
InChIInChI=1S/C27H41F4N3O/c1-6-10-20(13-14-24(33)34(8-3)15-7-2)16-23(32)18-26(35,27(29,30)31)19-25(4,5)21-11-9-12-22(28)17-21/h9-12,14,16-17,35H,6-8,13,15,18-19,32-33H2,1-5H3/b20-10+,23-16-,24-14+
InChIKeyWNYMHVXIJZLTIA-PMPBTNJTSA-N
MW499.64 g/mol
LogP6.28
Rot. Bonds13

About (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol

(6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol (PubChem CID 143024427) has the molecular formula C27H41F4N3O and a molecular weight of 499.64 g/mol. Its IUPAC name is (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol.

Molecular Properties

Compound Name(6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol
PubChem CID143024427
Molecular FormulaC27H41F4N3O
Molecular Weight499.64 g/mol
Exact Mass499.32
IUPAC Name(6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol
SMILESCC/C=C(/C=C(\N)CC(O)(CC(C)(C)c1cccc(F)c1)C(F)(F)F)C/C=C(\N)N(CC)CCC
InChIInChI=1S/C27H41F4N3O/c1-6-10-20(13-14-24(33)34(8-3)15-7-2)16-23(32)18-26(35,27(29,30)31)19-25(4,5)21-11-9-12-22(28)17-21/h9-12,14,16-17,35H,6-8,13,15,18-19,32-33H2,1-5H3/b20-10+,23-16-,24-14+
InChIKeyWNYMHVXIJZLTIA-PMPBTNJTSA-N
XLogP6.28
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol?
The IUPAC name of (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol (CID 143024427) is (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol.
What is the SMILES notation for (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol?
The canonical SMILES for (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol is CC/C=C(/C=C(\N)CC(O)(CC(C)(C)c1cccc(F)c1)C(F)(F)F)C/C=C(\N)N(CC)CCC.
What is the InChIKey of (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol?
The InChIKey is WNYMHVXIJZLTIA-PMPBTNJTSA-N. The full InChI is InChI=1S/C27H41F4N3O/c1-6-10-20(13-14-24(33)34(8-3)15-7-2)16-23(32)18-26(35,27(29,30)31)19-25(4,5)21-11-9-12-22(28)17-21/h9-12,14,16-17,35H,6-8,13,15,18-19,32-33H2,1-5H3/b20-10+,23-16-,24-14+.
What are the key properties of (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol?
(6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol has a molecular weight of 499.64 g/mol, XLogP of 6.28, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8E)-6-amino-8-[(E)-3-amino-3-[ethyl(propyl)amino]prop-2-enyl]-2-(3-fluorophenyl)-2-methyl-4-(trifluoromethyl)undeca-6,8-dien-4-ol is sourced from PubChem (CID 143024427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).