N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C24H23F2N3OS — CID 4728750

About N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 4728750) has the molecular formula C24H23F2N3OS and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• PubChem CID: 4728750
• Molecular Formula: C24H23F2N3OS
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.15
• IUPAC Name: N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• SMILES: CC12CCC(C(=O)Nc3ccc(SC(F)F)cc3)(c3nc4ccccc4nc31)C2(C)C
• InChI: InChI=1S/C24H23F2N3OS/c1-22(2)23(3)12-13-24(22,19-18(23)28-16-6-4-5-7-17(16)29-19)20(30)27-14-8-10-15(11-9-14)31-21(25)26/h4-11,21H,12-13H2,1-3H3,(H,27,30)
• InChIKey: LYWBVLKBGMOUAN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 4728750) is N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3ccc(SC(F)F)cc3)(c3nc4ccccc4nc31)C2(C)C.

What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The InChIKey is LYWBVLKBGMOUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3OS/c1-22(2)23(3)12-13-24(22,19-18(23)28-16-6-4-5-7-17(16)29-19)20(30)27-14-8-10-15(11-9-14)31-21(25)26/h4-11,21H,12-13H2,1-3H3,(H,27,30).

What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 4728750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).