1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine

C36H42F6N6O7 — CID 160855433

IUPAC1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C2CCOCC2)c1.Cn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNC2CCOCC2)c1
InChIInChI=1S/C18H20F3N3O3.C13H16F3NO2.C5H6N2O2/c1-23-11-16(22-12-23)17(25)24(14-5-7-26-8-6-14)10-13-3-2-4-15(9-13)27-18(19,20)21;14-13(15,16)19-12-3-1-2-10(8-12)9-17-11-4-6-18-7-5-11;1-7-2-4(5(8)9)6-3-7/h2-4,9,11-12,14H,5-8,10H2,1H3;1-3,8,11,17H,4-7,9H2;2-3H,1H3,(H,8,9)
InChIKeySJUKLIWXKPQIMY-UHFFFAOYSA-N
MW784.76 g/mol
LogP6.11
Rot. Bonds10

About 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine

1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine (PubChem CID 160855433) has the molecular formula C36H42F6N6O7 and a molecular weight of 784.76 g/mol. Its IUPAC name is 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound Name1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
PubChem CID160855433
Molecular FormulaC36H42F6N6O7
Molecular Weight784.76 g/mol
Exact Mass784.30
IUPAC Name1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine
SMILESCn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C2CCOCC2)c1.Cn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNC2CCOCC2)c1
InChIInChI=1S/C18H20F3N3O3.C13H16F3NO2.C5H6N2O2/c1-23-11-16(22-12-23)17(25)24(14-5-7-26-8-6-14)10-13-3-2-4-15(9-13)27-18(19,20)21;14-13(15,16)19-12-3-1-2-10(8-12)9-17-11-4-6-18-7-5-11;1-7-2-4(5(8)9)6-3-7/h2-4,9,11-12,14H,5-8,10H2,1H3;1-3,8,11,17H,4-7,9H2;2-3H,1H3,(H,8,9)
InChIKeySJUKLIWXKPQIMY-UHFFFAOYSA-N
XLogP6.11
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.76
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine?
The IUPAC name of 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine (CID 160855433) is 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine.
What is the SMILES notation for 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine?
The canonical SMILES for 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine is Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C2CCOCC2)c1.Cn1cnc(C(=O)O)c1.FC(F)(F)Oc1cccc(CNC2CCOCC2)c1.
What is the InChIKey of 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine?
The InChIKey is SJUKLIWXKPQIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3.C13H16F3NO2.C5H6N2O2/c1-23-11-16(22-12-23)17(25)24(14-5-7-26-8-6-14)10-13-3-2-4-15(9-13)27-18(19,20)21;14-13(15,16)19-12-3-1-2-10(8-12)9-17-11-4-6-18-7-5-11;1-7-2-4(5(8)9)6-3-7/h2-4,9,11-12,14H,5-8,10H2,1H3;1-3,8,11,17H,4-7,9H2;2-3H,1H3,(H,8,9).
What are the key properties of 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine?
1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine has a molecular weight of 784.76 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole-4-carboxylic acid;1-methyl-N-(oxan-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide;N-[[3-(trifluoromethoxy)phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 160855433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).