N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid

C28H31ClF5N3O6S — CID 174983251

About N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid

N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 174983251) has the molecular formula C28H31ClF5N3O6S and a molecular weight of 668.08 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 174983251
• Molecular Formula: C28H31ClF5N3O6S
• Molecular Weight: 668.08 g/mol
• Exact Mass: 667.15
• IUPAC Name: N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30ClF2N3O4S.C2HF3O2/c27-24-13-20(28)5-4-18(24)16-36-21-6-10-31(11-7-21)15-19-12-25(29)23(14-22(19)17-2-3-17)26(33)30-37(34,35)32-8-1-9-32;3-2(4,5)1(6)7/h4-5,12-14,17,21H,1-3,6-11,15-16H2,(H,30,33);(H,6,7)
• InChIKey: FIWDBRMHJNIWTC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.08
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid (CID 174983251) is N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid is O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(CN2CCC(OCc3ccc(F)cc3Cl)CC2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is FIWDBRMHJNIWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N3O4S.C2HF3O2/c27-24-13-20(28)5-4-18(24)16-36-21-6-10-31(11-7-21)15-19-12-25(29)23(14-22(19)17-2-3-17)26(33)30-37(34,35)32-8-1-9-32;3-2(4,5)1(6)7/h4-5,12-14,17,21H,1-3,6-11,15-16H2,(H,30,33);(H,6,7).

What are the key properties of N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid?

N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 668.08 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-1-ylsulfonyl)-4-[[4-[(2-chloro-4-fluorophenyl)methoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174983251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).