tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C23H26ClF4N5O4S — CID 151131474

About tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 151131474) has the molecular formula C23H26ClF4N5O4S and a molecular weight of 580.00 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
• PubChem CID: 151131474
• Molecular Formula: C23H26ClF4N5O4S
• Molecular Weight: 580.00 g/mol
• Exact Mass: 579.13
• IUPAC Name: tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
• SMILES: CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cccc(Nc3c(N)ccc(Cl)c3C(F)(F)F)c2F)CS1(=O)=O
• InChI: InChI=1S/C23H26ClF4N5O4S/c1-21(2,3)37-20(34)31-19-32-22(4,11-38(35,36)33(19)5)12-7-6-8-15(17(12)25)30-18-14(29)10-9-13(24)16(18)23(26,27)28/h6-10,30H,11,29H2,1-5H3,(H,31,32,34)/t22-/m0/s1
• InChIKey: MUHRVQVPRYFSMO-QFIPXVFZSA-N
• XLogP: 5.19
• TPSA: 126.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.00
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 151131474) is tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cccc(Nc3c(N)ccc(Cl)c3C(F)(F)F)c2F)CS1(=O)=O.

What is the InChIKey of tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The InChIKey is MUHRVQVPRYFSMO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26ClF4N5O4S/c1-21(2,3)37-20(34)31-19-32-22(4,11-38(35,36)33(19)5)12-7-6-8-15(17(12)25)30-18-14(29)10-9-13(24)16(18)23(26,27)28/h6-10,30H,11,29H2,1-5H3,(H,31,32,34)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 580.00 g/mol, XLogP of 5.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[3-[6-amino-3-chloro-2-(trifluoromethyl)anilino]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 151131474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).