N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C26H23ClF3N3O4S — CID 44526540

About N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526540) has the molecular formula C26H23ClF3N3O4S and a molecular weight of 566.00 g/mol. Its IUPAC name is N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526540
• Molecular Formula: C26H23ClF3N3O4S
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.10
• IUPAC Name: N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3Cl)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22ClN3O2S.C2HF3O2/c25-21-14-19(27-24(29)23-2-1-13-31-23)7-8-22(21)30-20-9-11-28(12-10-20)16-18-5-3-17(15-26)4-6-18;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,16H2,(H,27,29);(H,6,7)
• InChIKey: VCVXBJCAAUXSDS-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 102.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526540) is N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(CN2CCC(Oc3ccc(NC(=O)c4cccs4)cc3Cl)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is VCVXBJCAAUXSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S.C2HF3O2/c25-21-14-19(27-24(29)23-2-1-13-31-23)7-8-22(21)30-20-9-11-28(12-10-20)16-18-5-3-17(15-26)4-6-18;3-2(4,5)1(6)7/h1-8,13-14,20H,9-12,16H2,(H,27,29);(H,6,7).

What are the key properties of N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.00 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).