[(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide

C24H37F3N4O5S — CID 142544886

About [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide

[(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide (PubChem CID 142544886) has the molecular formula C24H37F3N4O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide
• PubChem CID: 142544886
• Molecular Formula: C24H37F3N4O5S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.24
• IUPAC Name: [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide
• SMILES: COCC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.O=CNCc1ccc(C(F)(F)F)cc1.[H][H]
• InChI: InChI=1S/C15H27N3O4S.C9H8F3NO.H2/c1-22-12-13-9-18(10-13)23(20,21)17-8-4-5-14(11-17)15(19)16-6-2-3-7-16;10-9(11,12)8-3-1-7(2-4-8)5-13-6-14;/h13-14H,2-12H2,1H3;1-4,6H,5H2,(H,13,14);1H/t14-;;/m0../s1
• InChIKey: YVOHNFVTPZNINC-UTLKBRERSA-N
• XLogP: 2.34
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide?

The IUPAC name of [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide (CID 142544886) is [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide.

What is the SMILES notation for [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide?

The canonical SMILES for [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide is COCC1CN(S(=O)(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)C1.O=CNCc1ccc(C(F)(F)F)cc1.[H][H].

What is the InChIKey of [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide?

The InChIKey is YVOHNFVTPZNINC-UTLKBRERSA-N. The full InChI is InChI=1S/C15H27N3O4S.C9H8F3NO.H2/c1-22-12-13-9-18(10-13)23(20,21)17-8-4-5-14(11-17)15(19)16-6-2-3-7-16;10-9(11,12)8-3-1-7(2-4-8)5-13-6-14;/h13-14H,2-12H2,1H3;1-4,6H,5H2,(H,13,14);1H/t14-;;/m0../s1.

What are the key properties of [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide?

[(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide has a molecular weight of 550.64 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[3-(methoxymethyl)azetidin-1-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;molecular hydrogen;N-[[4-(trifluoromethyl)phenyl]methyl]formamide is sourced from PubChem (CID 142544886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).