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

C27H29ClF3N3O3S — CID 44527082

IUPAC5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN3OS.C2HF3O2/c1-28(2)22-8-6-18(7-9-22)17-29-14-12-21(13-15-29)27-25(30)24-11-10-23(31-24)19-4-3-5-20(26)16-19;3-2(4,5)1(6)7/h3-11,16,21H,12-15,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyBSMIDVDUZLULNH-UHFFFAOYSA-N
MW568.06 g/mol
LogP6.16
Rot. Bonds6

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

5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527082) has the molecular formula C27H29ClF3N3O3S and a molecular weight of 568.06 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527082
Molecular FormulaC27H29ClF3N3O3S
Molecular Weight568.06 g/mol
Exact Mass567.16
IUPAC Name5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ccc(CN2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN3OS.C2HF3O2/c1-28(2)22-8-6-18(7-9-22)17-29-14-12-21(13-15-29)27-25(30)24-11-10-23(31-24)19-4-3-5-20(26)16-19;3-2(4,5)1(6)7/h3-11,16,21H,12-15,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyBSMIDVDUZLULNH-UHFFFAOYSA-N
XLogP6.16
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.06
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44527082) is 5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is CN(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-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BSMIDVDUZLULNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS.C2HF3O2/c1-28(2)22-8-6-18(7-9-22)17-29-14-12-21(13-15-29)27-25(30)24-11-10-23(31-24)19-4-3-5-20(26)16-19;3-2(4,5)1(6)7/h3-11,16,21H,12-15,17H2,1-2H3,(H,27,30);(H,6,7).
What are the key properties of 5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(3-chlorophenyl)-N-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.06 g/mol, XLogP of 6.16, 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-(dimethylamino)phenyl]methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).