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

C28H30ClF3N2O3S — CID 44527118

IUPAC5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29ClN2OS.C2HF3O2/c1-18(2)20-8-6-19(7-9-20)17-29-14-12-23(13-15-29)28-26(30)25-11-10-24(31-25)21-4-3-5-22(27)16-21;3-2(4,5)1(6)7/h3-11,16,18,23H,12-15,17H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyQPMAONCXIBVMRG-UHFFFAOYSA-N
MW567.07 g/mol
LogP7.22
Rot. Bonds6

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

5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527118) has the molecular formula C28H30ClF3N2O3S and a molecular weight of 567.07 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527118
Molecular FormulaC28H30ClF3N2O3S
Molecular Weight567.07 g/mol
Exact Mass566.16
IUPAC Name5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29ClN2OS.C2HF3O2/c1-18(2)20-8-6-19(7-9-20)17-29-14-12-23(13-15-29)28-26(30)25-11-10-24(31-25)21-4-3-5-22(27)16-21;3-2(4,5)1(6)7/h3-11,16,18,23H,12-15,17H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyQPMAONCXIBVMRG-UHFFFAOYSA-N
XLogP7.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.07
LogP ≤ 57.22
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-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527118) is 5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)c1ccc(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-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QPMAONCXIBVMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2OS.C2HF3O2/c1-18(2)20-8-6-19(7-9-20)17-29-14-12-23(13-15-29)28-26(30)25-11-10-24(31-25)21-4-3-5-22(27)16-21;3-2(4,5)1(6)7/h3-11,16,18,23H,12-15,17H2,1-2H3,(H,28,30);(H,6,7).
What are the key properties of 5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.07 g/mol, XLogP of 7.22, 6 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-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).