5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H29F6N3O3S — CID 44527154

IUPAC5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N3OS.C2HF3O2/c1-31(2)22-8-6-19(7-9-22)23-10-11-24(34-23)25(33)30-21-12-14-32(15-13-21)17-18-4-3-5-20(16-18)26(27,28)29;3-2(4,5)1(6)7/h3-11,16,21H,12-15,17H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyILSLHDWFCKLQCK-UHFFFAOYSA-N
MW601.61 g/mol
LogP6.53
Rot. Bonds6

About 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527154) has the molecular formula C28H29F6N3O3S and a molecular weight of 601.61 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527154
Molecular FormulaC28H29F6N3O3S
Molecular Weight601.61 g/mol
Exact Mass601.18
IUPAC Name5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28F3N3OS.C2HF3O2/c1-31(2)22-8-6-19(7-9-22)23-10-11-24(34-23)25(33)30-21-12-14-32(15-13-21)17-18-4-3-5-20(16-18)26(27,28)29;3-2(4,5)1(6)7/h3-11,16,21H,12-15,17H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyILSLHDWFCKLQCK-UHFFFAOYSA-N
XLogP6.53
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527154) is 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)c1ccc(-c2ccc(C(=O)NC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ILSLHDWFCKLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3OS.C2HF3O2/c1-31(2)22-8-6-19(7-9-22)23-10-11-24(34-23)25(33)30-21-12-14-32(15-13-21)17-18-4-3-5-20(16-18)26(27,28)29;3-2(4,5)1(6)7/h3-11,16,21H,12-15,17H2,1-2H3,(H,30,33);(H,6,7).
What are the key properties of 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.61 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).