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

C26H26ClF3N2O3S2 — CID 44527106

IUPAC5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCSc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN2OS2.C2HF3O2/c1-29-21-7-5-17(6-8-21)16-27-13-11-20(12-14-27)26-24(28)23-10-9-22(30-23)18-3-2-4-19(25)15-18;3-2(4,5)1(6)7/h2-10,15,20H,11-14,16H2,1H3,(H,26,28);(H,6,7)
InChIKeyGRAVOFHUHBZZFO-UHFFFAOYSA-N
MW571.09 g/mol
LogP6.82
Rot. Bonds6

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

5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527106) has the molecular formula C26H26ClF3N2O3S2 and a molecular weight of 571.09 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527106
Molecular FormulaC26H26ClF3N2O3S2
Molecular Weight571.09 g/mol
Exact Mass570.10
IUPAC Name5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCSc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN2OS2.C2HF3O2/c1-29-21-7-5-17(6-8-21)16-27-13-11-20(12-14-27)26-24(28)23-10-9-22(30-23)18-3-2-4-19(25)15-18;3-2(4,5)1(6)7/h2-10,15,20H,11-14,16H2,1H3,(H,26,28);(H,6,7)
InChIKeyGRAVOFHUHBZZFO-UHFFFAOYSA-N
XLogP6.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527106) is 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CSc1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GRAVOFHUHBZZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2OS2.C2HF3O2/c1-29-21-7-5-17(6-8-21)16-27-13-11-20(12-14-27)26-24(28)23-10-9-22(30-23)18-3-2-4-19(25)15-18;3-2(4,5)1(6)7/h2-10,15,20H,11-14,16H2,1H3,(H,26,28);(H,6,7).
What are the key properties of 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.09 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).