5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide

C23H30ClFN2O2S — CID 90826883

IUPAC5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C23H30ClFN2O2S/c1-27(2)20(17-8-10-18(25)11-9-17)16-6-4-15(5-7-16)12-13-26-23(28)19-14-30-22(24)21(19)29-3/h8-11,14-16,20H,4-7,12-13H2,1-3H3,(H,26,28)
InChIKeyIGCCETJKIOMNTA-UHFFFAOYSA-N
MW453.02 g/mol
LogP5.78
Rot. Bonds8

About 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide

5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide (PubChem CID 90826883) has the molecular formula C23H30ClFN2O2S and a molecular weight of 453.02 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide
PubChem CID90826883
Molecular FormulaC23H30ClFN2O2S
Molecular Weight453.02 g/mol
Exact Mass452.17
IUPAC Name5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide
SMILESCOc1c(C(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl
InChIInChI=1S/C23H30ClFN2O2S/c1-27(2)20(17-8-10-18(25)11-9-17)16-6-4-15(5-7-16)12-13-26-23(28)19-14-30-22(24)21(19)29-3/h8-11,14-16,20H,4-7,12-13H2,1-3H3,(H,26,28)
InChIKeyIGCCETJKIOMNTA-UHFFFAOYSA-N
XLogP5.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.02
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide?
The IUPAC name of 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide (CID 90826883) is 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide is COc1c(C(=O)NCCC2CCC(C(c3ccc(F)cc3)N(C)C)CC2)csc1Cl.
What is the InChIKey of 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide?
The InChIKey is IGCCETJKIOMNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN2O2S/c1-27(2)20(17-8-10-18(25)11-9-17)16-6-4-15(5-7-16)12-13-26-23(28)19-14-30-22(24)21(19)29-3/h8-11,14-16,20H,4-7,12-13H2,1-3H3,(H,26,28).
What are the key properties of 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide?
5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide has a molecular weight of 453.02 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]ethyl]-4-methoxythiophene-3-carboxamide is sourced from PubChem (CID 90826883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).