(1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine

C22H39F2N5 — CID 174352529

IUPAC(1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine
SMILESCC(C)(C)CCN1CCC2(CC1)CC2CN/C(N)=C/C=C(\N)N1CCC(F)(F)C1
InChIInChI=1S/C22H39F2N5/c1-20(2,3)6-10-28-11-7-21(8-12-28)14-17(21)15-27-18(25)4-5-19(26)29-13-9-22(23,24)16-29/h4-5,17,27H,6-16,25-26H2,1-3H3/b18-4+,19-5+
InChIKeyOAHVHQXXLWEXPL-MDTWDURMSA-N
MW411.59 g/mol
LogP3.06
Rot. Bonds7

About (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine

(1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine (PubChem CID 174352529) has the molecular formula C22H39F2N5 and a molecular weight of 411.59 g/mol. Its IUPAC name is (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine
PubChem CID174352529
Molecular FormulaC22H39F2N5
Molecular Weight411.59 g/mol
Exact Mass411.32
IUPAC Name(1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine
SMILESCC(C)(C)CCN1CCC2(CC1)CC2CN/C(N)=C/C=C(\N)N1CCC(F)(F)C1
InChIInChI=1S/C22H39F2N5/c1-20(2,3)6-10-28-11-7-21(8-12-28)14-17(21)15-27-18(25)4-5-19(26)29-13-9-22(23,24)16-29/h4-5,17,27H,6-16,25-26H2,1-3H3/b18-4+,19-5+
InChIKeyOAHVHQXXLWEXPL-MDTWDURMSA-N
XLogP3.06
TPSA70.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine (CID 174352529) is (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine is CC(C)(C)CCN1CCC2(CC1)CC2CN/C(N)=C/C=C(\N)N1CCC(F)(F)C1.
What is the InChIKey of (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is OAHVHQXXLWEXPL-MDTWDURMSA-N. The full InChI is InChI=1S/C22H39F2N5/c1-20(2,3)6-10-28-11-7-21(8-12-28)14-17(21)15-27-18(25)4-5-19(26)29-13-9-22(23,24)16-29/h4-5,17,27H,6-16,25-26H2,1-3H3/b18-4+,19-5+.
What are the key properties of (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine?
(1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 411.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-(3,3-difluoropyrrolidin-1-yl)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 174352529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).