N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

C30H29F5N4O2S — CID 59856159

About N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide

N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (PubChem CID 59856159) has the molecular formula C30H29F5N4O2S and a molecular weight of 604.65 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
• PubChem CID: 59856159
• Molecular Formula: C30H29F5N4O2S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.19
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide
• SMILES: COc1ccc(CNC(=O)CCCCc2nnc(SCc3c(F)c(F)c(F)c(F)c3F)n2CCc2ccccc2)cc1
• InChI: InChI=1S/C30H29F5N4O2S/c1-41-21-13-11-20(12-14-21)17-36-24(40)10-6-5-9-23-37-38-30(39(23)16-15-19-7-3-2-4-8-19)42-18-22-25(31)27(33)29(35)28(34)26(22)32/h2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,36,40)
• InChIKey: QFLYDGFJWVQHGR-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide (CID 59856159) is N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is COc1ccc(CNC(=O)CCCCc2nnc(SCc3c(F)c(F)c(F)c(F)c3F)n2CCc2ccccc2)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?

The InChIKey is QFLYDGFJWVQHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N4O2S/c1-41-21-13-11-20(12-14-21)17-36-24(40)10-6-5-9-23-37-38-30(39(23)16-15-19-7-3-2-4-8-19)42-18-22-25(31)27(33)29(35)28(34)26(22)32/h2-4,7-8,11-14H,5-6,9-10,15-18H2,1H3,(H,36,40).

What are the key properties of N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide?

N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 604.65 g/mol, XLogP of 6.55, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-5-[5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 59856159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).