4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H29F6N3O3S — CID 44527368

IUPAC4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(-c2csc(C(=O)NCC3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N3OS.C2HF3O2/c1-31(2)23-8-6-20(7-9-23)21-13-24(34-17-21)25(33)30-14-19-10-11-32(16-19)15-18-4-3-5-22(12-18)26(27,28)29;3-2(4,5)1(6)7/h3-9,12-13,17,19H,10-11,14-16H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyYYNWXYVISOCGER-UHFFFAOYSA-N
MW601.61 g/mol
LogP6.39
Rot. Bonds7

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

4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527368) has the molecular formula C28H29F6N3O3S and a molecular weight of 601.61 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527368
Molecular FormulaC28H29F6N3O3S
Molecular Weight601.61 g/mol
Exact Mass601.18
IUPAC Name4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(-c2csc(C(=O)NCC3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N3OS.C2HF3O2/c1-31(2)23-8-6-20(7-9-23)21-13-24(34-17-21)25(33)30-14-19-10-11-32(16-19)15-18-4-3-5-22(12-18)26(27,28)29;3-2(4,5)1(6)7/h3-9,12-13,17,19H,10-11,14-16H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyYYNWXYVISOCGER-UHFFFAOYSA-N
XLogP6.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527368) is 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(-c2csc(C(=O)NCC3CCN(Cc4cccc(C(F)(F)F)c4)C3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YYNWXYVISOCGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3OS.C2HF3O2/c1-31(2)23-8-6-20(7-9-23)21-13-24(34-17-21)25(33)30-14-19-10-11-32(16-19)15-18-4-3-5-22(12-18)26(27,28)29;3-2(4,5)1(6)7/h3-9,12-13,17,19H,10-11,14-16H2,1-2H3,(H,30,33);(H,6,7).
What are the key properties of 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.61 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).