N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C22H20ClF3N2O4S2 — CID 44526526

About N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44526526) has the molecular formula C22H20ClF3N2O4S2 and a molecular weight of 532.99 g/mol. Its IUPAC name is N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44526526
• Molecular Formula: C22H20ClF3N2O4S2
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.05
• IUPAC Name: N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(OC2CCN(Cc3ccsc3)C2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H19ClN2O2S2.C2HF3O2/c21-17-10-15(22-20(24)19-2-1-8-27-19)3-4-18(17)25-16-5-7-23(12-16)11-14-6-9-26-13-14;3-2(4,5)1(6)7/h1-4,6,8-10,13,16H,5,7,11-12H2,(H,22,24);(H,6,7)
• InChIKey: YOHHDZITELPYHL-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44526526) is N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(OC2CCN(Cc3ccsc3)C2)c(Cl)c1)c1cccs1.O=C(O)C(F)(F)F.

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

The InChIKey is YOHHDZITELPYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S2.C2HF3O2/c21-17-10-15(22-20(24)19-2-1-8-27-19)3-4-18(17)25-16-5-7-23(12-16)11-14-6-9-26-13-14;3-2(4,5)1(6)7/h1-4,6,8-10,13,16H,5,7,11-12H2,(H,22,24);(H,6,7).

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

N-[3-chloro-4-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.99 g/mol, XLogP of 6.00, 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-(thiophen-3-ylmethyl)pyrrolidin-3-yl]oxyphenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).