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

C26H23ClF6N2O3S — CID 44527152

IUPAC5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cccc(Cl)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22ClF3N2OS.C2HF3O2/c25-19-6-2-4-17(14-19)21-7-8-22(32-21)23(31)29-20-9-11-30(12-10-20)15-16-3-1-5-18(13-16)24(26,27)28;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,15H2,(H,29,31);(H,6,7)
InChIKeyILBPVHYNLORKJN-UHFFFAOYSA-N
MW592.99 g/mol
LogP7.11
Rot. Bonds5

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

5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527152) has the molecular formula C26H23ClF6N2O3S and a molecular weight of 592.99 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527152
Molecular FormulaC26H23ClF6N2O3S
Molecular Weight592.99 g/mol
Exact Mass592.10
IUPAC Name5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cccc(Cl)c2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22ClF3N2OS.C2HF3O2/c25-19-6-2-4-17(14-19)21-7-8-22(32-21)23(31)29-20-9-11-30(12-10-20)15-16-3-1-5-18(13-16)24(26,27)28;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,15H2,(H,29,31);(H,6,7)
InChIKeyILBPVHYNLORKJN-UHFFFAOYSA-N
XLogP7.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527152) is 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc(-c2cccc(Cl)c2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ILBPVHYNLORKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2OS.C2HF3O2/c25-19-6-2-4-17(14-19)21-7-8-22(32-21)23(31)29-20-9-11-30(12-10-20)15-16-3-1-5-18(13-16)24(26,27)28;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,15H2,(H,29,31);(H,6,7).
What are the key properties of 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.99 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).