trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide

C38H43ClF3N5O6S — CID 162028198

About trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 162028198) has the molecular formula C38H43ClF3N5O6S and a molecular weight of 790.30 g/mol. Its IUPAC name is trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 162028198
• Molecular Formula: C38H43ClF3N5O6S
• Molecular Weight: 790.30 g/mol
• Exact Mass: 789.26
• IUPAC Name: trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)NS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C38H43ClF3N5O6S/c1-5-26-21-36(26,32(50)47-54(51,52)35(2,3)4)22-29(48)8-6-7-9-30(49)25-12-10-24(11-13-25)20-31-43-33(45-34(44-31)53-23-38(40,41)42)46-37(18-19-37)27-14-16-28(39)17-15-27/h5,10-17,26H,1,6-9,18-23H2,2-4H3,(H,47,50)(H,43,44,45,46)/t26-,36-/m1/s1
• InChIKey: YVQYRPNGABEIDN-SXZDHJFLSA-N
• XLogP: 7.30
• TPSA: 157.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.30
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide (CID 162028198) is trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)NS(=O)(=O)C(C)(C)C.

What is the InChIKey of trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is YVQYRPNGABEIDN-SXZDHJFLSA-N. The full InChI is InChI=1S/C38H43ClF3N5O6S/c1-5-26-21-36(26,32(50)47-54(51,52)35(2,3)4)22-29(48)8-6-7-9-30(49)25-12-10-24(11-13-25)20-31-43-33(45-34(44-31)53-23-38(40,41)42)46-37(18-19-37)27-14-16-28(39)17-15-27/h5,10-17,26H,1,6-9,18-23H2,2-4H3,(H,47,50)(H,43,44,45,46)/t26-,36-/m1/s1.

What are the key properties of trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 790.30 g/mol, XLogP of 7.30, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 162028198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).