3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine

C31H38ClF2N3O2S — CID 143520157

IUPAC3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine
SMILESC=Cc1sc(C(=O)N(Cc2cc(-c3ccncc3)ccc2OC)C2CCCCC2)c(Cl)c1/C(F)=C\C.CF.CN
InChIInChI=1S/C29H30ClFN2O2S.CH3F.CH5N/c1-4-23(31)26-25(5-2)36-28(27(26)30)29(34)33(22-9-7-6-8-10-22)18-21-17-20(11-12-24(21)35-3)19-13-15-32-16-14-19;2*1-2/h4-5,11-17,22H,2,6-10,18H2,1,3H3;1H3;2H2,1H3/b23-4+;;
InChIKeyLBMUVMCJMPQADK-RPATVNJDSA-N
MW590.18 g/mol
LogP8.58
Rot. Bonds8

About 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine

3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine (PubChem CID 143520157) has the molecular formula C31H38ClF2N3O2S and a molecular weight of 590.18 g/mol. Its IUPAC name is 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine.

Molecular Properties

Compound Name3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine
PubChem CID143520157
Molecular FormulaC31H38ClF2N3O2S
Molecular Weight590.18 g/mol
Exact Mass589.23
IUPAC Name3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine
SMILESC=Cc1sc(C(=O)N(Cc2cc(-c3ccncc3)ccc2OC)C2CCCCC2)c(Cl)c1/C(F)=C\C.CF.CN
InChIInChI=1S/C29H30ClFN2O2S.CH3F.CH5N/c1-4-23(31)26-25(5-2)36-28(27(26)30)29(34)33(22-9-7-6-8-10-22)18-21-17-20(11-12-24(21)35-3)19-13-15-32-16-14-19;2*1-2/h4-5,11-17,22H,2,6-10,18H2,1,3H3;1H3;2H2,1H3/b23-4+;;
InChIKeyLBMUVMCJMPQADK-RPATVNJDSA-N
XLogP8.58
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.18
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine?
The IUPAC name of 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine (CID 143520157) is 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine.
What is the SMILES notation for 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine?
The canonical SMILES for 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine is C=Cc1sc(C(=O)N(Cc2cc(-c3ccncc3)ccc2OC)C2CCCCC2)c(Cl)c1/C(F)=C\C.CF.CN.
What is the InChIKey of 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine?
The InChIKey is LBMUVMCJMPQADK-RPATVNJDSA-N. The full InChI is InChI=1S/C29H30ClFN2O2S.CH3F.CH5N/c1-4-23(31)26-25(5-2)36-28(27(26)30)29(34)33(22-9-7-6-8-10-22)18-21-17-20(11-12-24(21)35-3)19-13-15-32-16-14-19;2*1-2/h4-5,11-17,22H,2,6-10,18H2,1,3H3;1H3;2H2,1H3/b23-4+;;.
What are the key properties of 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine?
3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine has a molecular weight of 590.18 g/mol, XLogP of 8.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclohexyl-5-ethenyl-4-[(E)-1-fluoroprop-1-enyl]-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]thiophene-2-carboxamide;fluoromethane;methanamine is sourced from PubChem (CID 143520157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).