(2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide

C32H35ClF3N5O6S — CID 147047022

About (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide

(2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide (PubChem CID 147047022) has the molecular formula C32H35ClF3N5O6S and a molecular weight of 710.17 g/mol. Its IUPAC name is (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide.

Molecular Properties

• Compound Name: (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide
• PubChem CID: 147047022
• Molecular Formula: C32H35ClF3N5O6S
• Molecular Weight: 710.17 g/mol
• Exact Mass: 709.19
• IUPAC Name: (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide
• SMILES: C[C@@H](CC(=O)CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C32H35ClF3N5O6S/c1-20(28(44)41-48(2,45)46)17-25(42)5-3-4-6-26(43)22-9-7-21(8-10-22)18-27-37-29(39-30(38-27)47-19-32(34,35)36)40-31(15-16-31)23-11-13-24(33)14-12-23/h7-14,20H,3-6,15-19H2,1-2H3,(H,41,44)(H,37,38,39,40)/t20-/m0/s1
• InChIKey: BAOQFWWTMYEDBE-FQEVSTJZSA-N
• XLogP: 5.57
• TPSA: 157.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.17
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
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 (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide?

The IUPAC name of (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide (CID 147047022) is (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide.

What is the SMILES notation for (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide?

The canonical SMILES for (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide is C[C@@H](CC(=O)CCCCC(=O)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)C(=O)NS(C)(=O)=O.

What is the InChIKey of (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide?

The InChIKey is BAOQFWWTMYEDBE-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H35ClF3N5O6S/c1-20(28(44)41-48(2,45)46)17-25(42)5-3-4-6-26(43)22-9-7-21(8-10-22)18-27-37-29(39-30(38-27)47-19-32(34,35)36)40-31(15-16-31)23-11-13-24(33)14-12-23/h7-14,20H,3-6,15-19H2,1-2H3,(H,41,44)(H,37,38,39,40)/t20-/m0/s1.

What are the key properties of (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide?

(2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide has a molecular weight of 710.17 g/mol, XLogP of 5.57, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide is sourced from PubChem (CID 147047022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).