butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one

C28H46F3N3O2 — CID 143778610

IUPACbutane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one
SMILESC=CC/C(C)=c1\c(=C)[nH]cc(C)c1=O.CCCC.CCN(CC)C1CCC(NC=O)C(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O.C12H15NO.C4H10/c1-3-17(4-2)9-5-6-11(16-8-18)10(7-9)12(13,14)15;1-5-6-8(2)11-10(4)13-7-9(3)12(11)14;1-3-4-2/h8-11H,3-7H2,1-2H3,(H,16,18);5,7,13H,1,4,6H2,2-3H3;3-4H2,1-2H3/b;11-8+;
InChIKeyBHRWEKFAGHXFFU-GRQPBFIBSA-N
MW513.69 g/mol
LogP4.82
Rot. Bonds8

About butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one

butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one (PubChem CID 143778610) has the molecular formula C28H46F3N3O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one.

Molecular Properties

Compound Namebutane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one
PubChem CID143778610
Molecular FormulaC28H46F3N3O2
Molecular Weight513.69 g/mol
Exact Mass513.35
IUPAC Namebutane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one
SMILESC=CC/C(C)=c1\c(=C)[nH]cc(C)c1=O.CCCC.CCN(CC)C1CCC(NC=O)C(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O.C12H15NO.C4H10/c1-3-17(4-2)9-5-6-11(16-8-18)10(7-9)12(13,14)15;1-5-6-8(2)11-10(4)13-7-9(3)12(11)14;1-3-4-2/h8-11H,3-7H2,1-2H3,(H,16,18);5,7,13H,1,4,6H2,2-3H3;3-4H2,1-2H3/b;11-8+;
InChIKeyBHRWEKFAGHXFFU-GRQPBFIBSA-N
XLogP4.82
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one with MolForge

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Related Compounds

CID 103717461
CID 103717461
CID 103717462
CID 103717462
CID 145932835
CID 145932835
CID 143778614
CID 143778614

Frequently Asked Questions

What is the IUPAC name of butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one?
The IUPAC name of butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one (CID 143778610) is butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one.
What is the SMILES notation for butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one?
The canonical SMILES for butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one is C=CC/C(C)=c1\c(=C)[nH]cc(C)c1=O.CCCC.CCN(CC)C1CCC(NC=O)C(C(F)(F)F)C1.
What is the InChIKey of butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one?
The InChIKey is BHRWEKFAGHXFFU-GRQPBFIBSA-N. The full InChI is InChI=1S/C12H21F3N2O.C12H15NO.C4H10/c1-3-17(4-2)9-5-6-11(16-8-18)10(7-9)12(13,14)15;1-5-6-8(2)11-10(4)13-7-9(3)12(11)14;1-3-4-2/h8-11H,3-7H2,1-2H3,(H,16,18);5,7,13H,1,4,6H2,2-3H3;3-4H2,1-2H3/b;11-8+;.
What are the key properties of butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one?
butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one has a molecular weight of 513.69 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[4-(diethylamino)-2-(trifluoromethyl)cyclohexyl]formamide;(3E)-5-methyl-2-methylidene-3-pent-4-en-2-ylidene-1H-pyridin-4-one is sourced from PubChem (CID 143778610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).