tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate

C23H31ClF3N5O6 — CID 168949800

About tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate

tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate (PubChem CID 168949800) has the molecular formula C23H31ClF3N5O6 and a molecular weight of 565.98 g/mol. Its IUPAC name is tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate
• PubChem CID: 168949800
• Molecular Formula: C23H31ClF3N5O6
• Molecular Weight: 565.98 g/mol
• Exact Mass: 565.19
• IUPAC Name: tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate
• SMILES: CO[C@@H]1C(NNC(=O)OC(C)(C)C)C(O)[C@H](c2nc(C)nn2-c2cc(Cl)ccc2C(F)(F)F)OC1C(C)O
• InChI: InChI=1S/C23H31ClF3N5O6/c1-10(33)17-18(36-6)15(29-30-21(35)38-22(3,4)5)16(34)19(37-17)20-28-11(2)31-32(20)14-9-12(24)7-8-13(14)23(25,26)27/h7-10,15-19,29,33-34H,1-6H3,(H,30,35)/t10?,15?,16?,17?,18-,19-/m1/s1
• InChIKey: DOINHFHXLBYUJC-MOGVZZGISA-N
• XLogP: 2.84
• TPSA: 139.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.98
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate?

The IUPAC name of tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate (CID 168949800) is tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate is CO[C@@H]1C(NNC(=O)OC(C)(C)C)C(O)[C@H](c2nc(C)nn2-c2cc(Cl)ccc2C(F)(F)F)OC1C(C)O.

What is the InChIKey of tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate?

The InChIKey is DOINHFHXLBYUJC-MOGVZZGISA-N. The full InChI is InChI=1S/C23H31ClF3N5O6/c1-10(33)17-18(36-6)15(29-30-21(35)38-22(3,4)5)16(34)19(37-17)20-28-11(2)31-32(20)14-9-12(24)7-8-13(14)23(25,26)27/h7-10,15-19,29,33-34H,1-6H3,(H,30,35)/t10?,15?,16?,17?,18-,19-/m1/s1.

What are the key properties of tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate?

tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate has a molecular weight of 565.98 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate is sourced from PubChem (CID 168949800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).