3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid

C20H28F3NO2S — CID 123835675

IUPAC3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid
SMILESC=C(c1cc(N(C(C)C)C(C)C2CCC(C)CC2)c(C(=O)O)s1)C(F)(F)F
InChIInChI=1S/C20H28F3NO2S/c1-11(2)24(14(5)15-8-6-12(3)7-9-15)16-10-17(13(4)20(21,22)23)27-18(16)19(25)26/h10-12,14-15H,4,6-9H2,1-3,5H3,(H,25,26)
InChIKeyHVKVCKMVODQXTO-UHFFFAOYSA-N
MW403.51 g/mol
LogP6.45
Rot. Bonds6

About 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid

3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid (PubChem CID 123835675) has the molecular formula C20H28F3NO2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid
PubChem CID123835675
Molecular FormulaC20H28F3NO2S
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid
SMILESC=C(c1cc(N(C(C)C)C(C)C2CCC(C)CC2)c(C(=O)O)s1)C(F)(F)F
InChIInChI=1S/C20H28F3NO2S/c1-11(2)24(14(5)15-8-6-12(3)7-9-15)16-10-17(13(4)20(21,22)23)27-18(16)19(25)26/h10-12,14-15H,4,6-9H2,1-3,5H3,(H,25,26)
InChIKeyHVKVCKMVODQXTO-UHFFFAOYSA-N
XLogP6.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid (CID 123835675) is 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid is C=C(c1cc(N(C(C)C)C(C)C2CCC(C)CC2)c(C(=O)O)s1)C(F)(F)F.
What is the InChIKey of 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid?
The InChIKey is HVKVCKMVODQXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO2S/c1-11(2)24(14(5)15-8-6-12(3)7-9-15)16-10-17(13(4)20(21,22)23)27-18(16)19(25)26/h10-12,14-15H,4,6-9H2,1-3,5H3,(H,25,26).
What are the key properties of 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid?
3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid has a molecular weight of 403.51 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylcyclohexyl)ethyl-propan-2-ylamino]-5-(3,3,3-trifluoroprop-1-en-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 123835675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).