4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C24H30ClF3N2O3S — CID 44527249

IUPAC4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CCN1CCC(CNC(=O)c2cc(-c3cccc(Cl)c3)cs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29ClN2OS.C2HF3O2/c1-22(2,3)8-10-25-9-7-16(14-25)13-24-21(26)20-12-18(15-27-20)17-5-4-6-19(23)11-17;3-2(4,5)1(6)7/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3,(H,24,26);(H,6,7)
InChIKeyGBQXNGARILELTE-UHFFFAOYSA-N
MW519.03 g/mol
LogP6.19
Rot. Bonds6

About 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527249) has the molecular formula C24H30ClF3N2O3S and a molecular weight of 519.03 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527249
Molecular FormulaC24H30ClF3N2O3S
Molecular Weight519.03 g/mol
Exact Mass518.16
IUPAC Name4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)CCN1CCC(CNC(=O)c2cc(-c3cccc(Cl)c3)cs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29ClN2OS.C2HF3O2/c1-22(2,3)8-10-25-9-7-16(14-25)13-24-21(26)20-12-18(15-27-20)17-5-4-6-19(23)11-17;3-2(4,5)1(6)7/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3,(H,24,26);(H,6,7)
InChIKeyGBQXNGARILELTE-UHFFFAOYSA-N
XLogP6.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.03
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527249) is 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)CCN1CCC(CNC(=O)c2cc(-c3cccc(Cl)c3)cs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GBQXNGARILELTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2OS.C2HF3O2/c1-22(2,3)8-10-25-9-7-16(14-25)13-24-21(26)20-12-18(15-27-20)17-5-4-6-19(23)11-17;3-2(4,5)1(6)7/h4-6,11-12,15-16H,7-10,13-14H2,1-3H3,(H,24,26);(H,6,7).
What are the key properties of 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 519.03 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).