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

C39H43ClF3N5O6S — CID 159434877

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

trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159434877) has the molecular formula C39H43ClF3N5O6S and a molecular weight of 802.32 g/mol. Its IUPAC name is trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159434877
• Molecular Formula: C39H43ClF3N5O6S
• Molecular Weight: 802.32 g/mol
• Exact Mass: 801.26
• IUPAC Name: trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)C1(CCC(=O)c2ccc(Cc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)CC1)C(=O)NS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C39H43ClF3N5O6S/c1-5-26-21-37(26,32(51)48-55(52,53)35(2,3)4)22-30(50)36(16-17-36)15-14-29(49)25-8-6-24(7-9-25)20-31-44-33(46-34(45-31)54-23-39(41,42)43)47-38(18-19-38)27-10-12-28(40)13-11-27/h5-13,26H,1,14-23H2,2-4H3,(H,48,51)(H,44,45,46,47)/t26-,37-/m1/s1
• InChIKey: LRLKTCAWGVYODS-NGXVIIRPSA-N
• XLogP: 7.30
• TPSA: 157.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.32
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 159434877) is trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)C1(CCC(=O)c2ccc(Cc3nc(NC4(c5ccc(Cl)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)CC1)C(=O)NS(=O)(=O)C(C)(C)C.

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

The InChIKey is LRLKTCAWGVYODS-NGXVIIRPSA-N. The full InChI is InChI=1S/C39H43ClF3N5O6S/c1-5-26-21-37(26,32(51)48-55(52,53)35(2,3)4)22-30(50)36(16-17-36)15-14-29(49)25-8-6-24(7-9-25)20-31-44-33(46-34(45-31)54-23-39(41,42)43)47-38(18-19-38)27-10-12-28(40)13-11-27/h5-13,26H,1,14-23H2,2-4H3,(H,48,51)(H,44,45,46,47)/t26-,37-/m1/s1.

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

trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 802.32 g/mol, XLogP of 7.30, 17 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-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159434877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).