N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O5S — CID 154924430

IUPACN-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1(CNC(=O)c2ccc(C3CCCN3)s2)CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-21(2)18(10-4-3-5-11-18)13-20-17(22)16-9-8-15(23-16)14-7-6-12-19-14;2*3-2(4,5)1(6)7/h8-9,14,19H,3-7,10-13H2,1-2H3,(H,20,22);2*(H,6,7)
InChIKeyIIZVQYGTCWBTAJ-UHFFFAOYSA-N
MW563.56 g/mol
LogP4.43
Rot. Bonds5

About N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924430) has the molecular formula C22H31F6N3O5S and a molecular weight of 563.56 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID154924430
Molecular FormulaC22H31F6N3O5S
Molecular Weight563.56 g/mol
Exact Mass563.19
IUPAC NameN-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C1(CNC(=O)c2ccc(C3CCCN3)s2)CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3OS.2C2HF3O2/c1-21(2)18(10-4-3-5-11-18)13-20-17(22)16-9-8-15(23-16)14-7-6-12-19-14;2*3-2(4,5)1(6)7/h8-9,14,19H,3-7,10-13H2,1-2H3,(H,20,22);2*(H,6,7)
InChIKeyIIZVQYGTCWBTAJ-UHFFFAOYSA-N
XLogP4.43
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.56
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 154924430) is N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C1(CNC(=O)c2ccc(C3CCCN3)s2)CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IIZVQYGTCWBTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.2C2HF3O2/c1-21(2)18(10-4-3-5-11-18)13-20-17(22)16-9-8-15(23-16)14-7-6-12-19-14;2*3-2(4,5)1(6)7/h8-9,14,19H,3-7,10-13H2,1-2H3,(H,20,22);2*(H,6,7).
What are the key properties of N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclohexyl]methyl]-5-pyrrolidin-2-ylthiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).