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

C24H37F3N4O4S — CID 142545191

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

molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide (PubChem CID 142545191) has the molecular formula C24H37F3N4O4S and a molecular weight of 534.65 g/mol. Its IUPAC name is molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide
• PubChem CID: 142545191
• Molecular Formula: C24H37F3N4O4S
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.25
• IUPAC Name: molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide
• SMILES: O=C([C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)N1CCCC1.O=CNCc1ccc(C(F)(F)F)cc1.[H][H]
• InChI: InChI=1S/C15H27N3O3S.C9H8F3NO.H2/c19-15(16-8-4-5-9-16)14-7-6-12-18(13-14)22(20,21)17-10-2-1-3-11-17;10-9(11,12)8-3-1-7(2-4-8)5-13-6-14;/h14H,1-13H2;1-4,6H,5H2,(H,13,14);1H/t14-;;/m0../s1
• InChIKey: DBSLHKDZAOYFCB-UTLKBRERSA-N
• XLogP: 3.25
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide (CID 142545191) is molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide.

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

The canonical SMILES for molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide is O=C([C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1)N1CCCC1.O=CNCc1ccc(C(F)(F)F)cc1.[H][H].

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

The InChIKey is DBSLHKDZAOYFCB-UTLKBRERSA-N. The full InChI is InChI=1S/C15H27N3O3S.C9H8F3NO.H2/c19-15(16-8-4-5-9-16)14-7-6-12-18(13-14)22(20,21)17-10-2-1-3-11-17;10-9(11,12)8-3-1-7(2-4-8)5-13-6-14;/h14H,1-13H2;1-4,6H,5H2,(H,13,14);1H/t14-;;/m0../s1.

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

molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide has a molecular weight of 534.65 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;[(3S)-1-piperidin-1-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone;N-[[4-(trifluoromethyl)phenyl]methyl]formamide is sourced from PubChem (CID 142545191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).