5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide

C21H26ClFN2O2S — CID 140542998

IUPAC5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NC2CCC(C(c3cccc(F)c3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C21H26ClFN2O2S/c1-25(2)18(14-5-4-6-15(23)11-14)13-7-9-16(10-8-13)24-21(26)17-12-28-20(22)19(17)27-3/h4-6,11-13,16,18H,7-10H2,1-3H3,(H,24,26)
InChIKeyXYIVIUARIFGYKK-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.14
Rot. Bonds6

About 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide

5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide (PubChem CID 140542998) has the molecular formula C21H26ClFN2O2S and a molecular weight of 424.97 g/mol. Its IUPAC name is 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide
PubChem CID140542998
Molecular FormulaC21H26ClFN2O2S
Molecular Weight424.97 g/mol
Exact Mass424.14
IUPAC Name5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NC2CCC(C(c3cccc(F)c3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C21H26ClFN2O2S/c1-25(2)18(14-5-4-6-15(23)11-14)13-7-9-16(10-8-13)24-21(26)17-12-28-20(22)19(17)27-3/h4-6,11-13,16,18H,7-10H2,1-3H3,(H,24,26)
InChIKeyXYIVIUARIFGYKK-UHFFFAOYSA-N
XLogP5.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide (CID 140542998) is 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide is COc1c(C(=O)NC2CCC(C(c3cccc(F)c3)N(C)C)CC2)csc1Cl.
What is the InChIKey of 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide?
The InChIKey is XYIVIUARIFGYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O2S/c1-25(2)18(14-5-4-6-15(23)11-14)13-7-9-16(10-8-13)24-21(26)17-12-28-20(22)19(17)27-3/h4-6,11-13,16,18H,7-10H2,1-3H3,(H,24,26).
What are the key properties of 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide?
5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide has a molecular weight of 424.97 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4-methoxythiophene-3-carboxamide is sourced from PubChem (CID 140542998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).