trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide

C38H42ClF3N6O6S — CID 161145016

About trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide (PubChem CID 161145016) has the molecular formula C38H42ClF3N6O6S and a molecular weight of 803.30 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide
• PubChem CID: 161145016
• Molecular Formula: C38H42ClF3N6O6S
• Molecular Weight: 803.30 g/mol
• Exact Mass: 802.25
• IUPAC Name: trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide
• SMILES: O=C(CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)N[C@]1(C(=O)NS(=O)(=O)C2CCC2)C[C@H]1C1CC1
• InChI: InChI=1S/C38H42ClF3N6O6S/c39-27-16-14-26(15-17-27)36(18-19-36)47-34-43-31(44-35(45-34)54-22-38(40,41)42)20-23-8-10-25(11-9-23)30(49)6-1-2-7-32(50)46-37(21-29(37)24-12-13-24)33(51)48-55(52,53)28-4-3-5-28/h8-11,14-17,24,28-29H,1-7,12-13,18-22H2,(H,46,50)(H,48,51)(H,43,44,45,47)/t29-,37+/m0/s1
• InChIKey: UNXWKHYXTNDUBK-LUPQGNFSSA-N
• XLogP: 6.18
• TPSA: 169.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.30
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide (CID 161145016) is trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide is O=C(CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)N[C@]1(C(=O)NS(=O)(=O)C2CCC2)C[C@H]1C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide?

The InChIKey is UNXWKHYXTNDUBK-LUPQGNFSSA-N. The full InChI is InChI=1S/C38H42ClF3N6O6S/c39-27-16-14-26(15-17-27)36(18-19-36)47-34-43-31(44-35(45-34)54-22-38(40,41)42)20-23-8-10-25(11-9-23)30(49)6-1-2-7-32(50)46-37(21-29(37)24-12-13-24)33(51)48-55(52,53)28-4-3-5-28/h8-11,14-17,24,28-29H,1-7,12-13,18-22H2,(H,46,50)(H,48,51)(H,43,44,45,47)/t29-,37+/m0/s1.

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

trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide has a molecular weight of 803.30 g/mol, XLogP of 6.18, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide is sourced from PubChem (CID 161145016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).