5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide

C24H33F3N4O2S — CID 86763363

IUPAC5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C)cc(C(F)(F)F)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C24H33F3N4O2S/c1-6-31(17-9-7-16(8-10-17)30(4)5)23-15(3)19(13-34-23)21(32)28-12-18-14(2)11-20(24(25,26)27)29-22(18)33/h11,13,16-17H,6-10,12H2,1-5H3,(H,28,32)(H,29,33)
InChIKeySMXOJCJHWCTJOO-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.70
Rot. Bonds7

About 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide

5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 86763363) has the molecular formula C24H33F3N4O2S and a molecular weight of 498.62 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
PubChem CID86763363
Molecular FormulaC24H33F3N4O2S
Molecular Weight498.62 g/mol
Exact Mass498.23
IUPAC Name5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide
SMILESCCN(c1scc(C(=O)NCc2c(C)cc(C(F)(F)F)[nH]c2=O)c1C)C1CCC(N(C)C)CC1
InChIInChI=1S/C24H33F3N4O2S/c1-6-31(17-9-7-16(8-10-17)30(4)5)23-15(3)19(13-34-23)21(32)28-12-18-14(2)11-20(24(25,26)27)29-22(18)33/h11,13,16-17H,6-10,12H2,1-5H3,(H,28,32)(H,29,33)
InChIKeySMXOJCJHWCTJOO-UHFFFAOYSA-N
XLogP4.70
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide (CID 86763363) is 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide is CCN(c1scc(C(=O)NCc2c(C)cc(C(F)(F)F)[nH]c2=O)c1C)C1CCC(N(C)C)CC1.
What is the InChIKey of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is SMXOJCJHWCTJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O2S/c1-6-31(17-9-7-16(8-10-17)30(4)5)23-15(3)19(13-34-23)21(32)28-12-18-14(2)11-20(24(25,26)27)29-22(18)33/h11,13,16-17H,6-10,12H2,1-5H3,(H,28,32)(H,29,33).
What are the key properties of 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide?
5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 498.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-4-methyl-N-[[4-methyl-2-oxo-6-(trifluoromethyl)-1H-pyridin-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 86763363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).