N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide

C25H25Cl2F5N4O4S — CID 142344926

About N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide

N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide (PubChem CID 142344926) has the molecular formula C25H25Cl2F5N4O4S and a molecular weight of 643.46 g/mol. Its IUPAC name is N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide
• PubChem CID: 142344926
• Molecular Formula: C25H25Cl2F5N4O4S
• Molecular Weight: 643.46 g/mol
• Exact Mass: 642.09
• IUPAC Name: N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide
• SMILES: O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC(CNC(=O)N2CC(F)(F)C2)C1
• InChI: InChI=1S/C25H25Cl2F5N4O4S/c26-18-4-6-19(7-5-18)41(39,40)36(21-10-17(25(30,31)32)3-8-20(21)27)13-22(37)34-9-1-2-16(12-34)11-33-23(38)35-14-24(28,29)15-35/h3-8,10,16H,1-2,9,11-15H2,(H,33,38)
• InChIKey: NRXGAJWBUOEHDL-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.46
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide?

The IUPAC name of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide (CID 142344926) is N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide.

What is the SMILES notation for N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide?

The canonical SMILES for N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide is O=C(CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC(CNC(=O)N2CC(F)(F)C2)C1.

What is the InChIKey of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide?

The InChIKey is NRXGAJWBUOEHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F5N4O4S/c26-18-4-6-19(7-5-18)41(39,40)36(21-10-17(25(30,31)32)3-8-20(21)27)13-22(37)34-9-1-2-16(12-34)11-33-23(38)35-14-24(28,29)15-35/h3-8,10,16H,1-2,9,11-15H2,(H,33,38).

What are the key properties of N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide?

N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide has a molecular weight of 643.46 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide is sourced from PubChem (CID 142344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).