tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate

C23H31ClFN5O4 — CID 146512204

About tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate

tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate (PubChem CID 146512204) has the molecular formula C23H31ClFN5O4 and a molecular weight of 495.98 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
• PubChem CID: 146512204
• Molecular Formula: C23H31ClFN5O4
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.20
• IUPAC Name: tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate
• SMILES: CN(C/C(=C\F)COc1ccc(-c2nc(N3CCOCC3)n(C)n2)c(Cl)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31ClFN5O4/c1-23(2,3)34-22(31)28(4)14-16(13-25)15-33-17-6-7-18(19(24)12-17)20-26-21(29(5)27-20)30-8-10-32-11-9-30/h6-7,12-13H,8-11,14-15H2,1-5H3/b16-13+
• InChIKey: JCTJJRYFTMCNEC-DTQAZKPQSA-N
• XLogP: 4.07
• TPSA: 81.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate (CID 146512204) is tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate is CN(C/C(=C\F)COc1ccc(-c2nc(N3CCOCC3)n(C)n2)c(Cl)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?

The InChIKey is JCTJJRYFTMCNEC-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H31ClFN5O4/c1-23(2,3)34-22(31)28(4)14-16(13-25)15-33-17-6-7-18(19(24)12-17)20-26-21(29(5)27-20)30-8-10-32-11-9-30/h6-7,12-13H,8-11,14-15H2,1-5H3/b16-13+.

What are the key properties of tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate?

tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate has a molecular weight of 495.98 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-2-[[3-chloro-4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 146512204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).