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

C26H36F3N3O3S — CID 44527251

IUPAC4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(-c2csc(C(=O)NCC3CCN(CCC(C)(C)C)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N3OS.C2HF3O2/c1-24(2,3)11-13-27-12-10-18(16-27)15-25-23(28)22-14-20(17-29-22)19-6-8-21(9-7-19)26(4)5;3-2(4,5)1(6)7/h6-9,14,17-18H,10-13,15-16H2,1-5H3,(H,25,28);(H,6,7)
InChIKeyAPEIOZKCSLGPMX-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.60
Rot. Bonds7

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

4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527251) has the molecular formula C26H36F3N3O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527251
Molecular FormulaC26H36F3N3O3S
Molecular Weight527.65 g/mol
Exact Mass527.24
IUPAC Name4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(-c2csc(C(=O)NCC3CCN(CCC(C)(C)C)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N3OS.C2HF3O2/c1-24(2,3)11-13-27-12-10-18(16-27)15-25-23(28)22-14-20(17-29-22)19-6-8-21(9-7-19)26(4)5;3-2(4,5)1(6)7/h6-9,14,17-18H,10-13,15-16H2,1-5H3,(H,25,28);(H,6,7)
InChIKeyAPEIOZKCSLGPMX-UHFFFAOYSA-N
XLogP5.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.60
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-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527251) is 4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(-c2csc(C(=O)NCC3CCN(CCC(C)(C)C)C3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is APEIOZKCSLGPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3OS.C2HF3O2/c1-24(2,3)11-13-27-12-10-18(16-27)15-25-23(28)22-14-20(17-29-22)19-6-8-21(9-7-19)26(4)5;3-2(4,5)1(6)7/h6-9,14,17-18H,10-13,15-16H2,1-5H3,(H,25,28);(H,6,7).
What are the key properties of 4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.65 g/mol, XLogP of 5.60, 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-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).