tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate

C30H35F3N10O4 — CID 118646683

About tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 118646683) has the molecular formula C30H35F3N10O4 and a molecular weight of 656.67 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 118646683
• Molecular Formula: C30H35F3N10O4
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.28
• IUPAC Name: tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1
• InChI: InChI=1S/C30H35F3N10O4/c1-29(2,3)47-28(46)37-16-21-8-6-7-20(13-21)15-35-26(44)24-18-42(40-38-24)11-4-5-12-43-19-25(39-41-43)27(45)36-17-23-14-22(9-10-34-23)30(31,32)33/h6-10,13-14,18-19H,4-5,11-12,15-17H2,1-3H3,(H,35,44)(H,36,45)(H,37,46)
• InChIKey: MEUKFNFOMQBBMW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 170.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 118646683) is tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CNC(=O)c2cn(CCCCn3cc(C(=O)NCc4cc(C(F)(F)F)ccn4)nn3)nn2)c1.

What is the InChIKey of tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is MEUKFNFOMQBBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N10O4/c1-29(2,3)47-28(46)37-16-21-8-6-7-20(13-21)15-35-26(44)24-18-42(40-38-24)11-4-5-12-43-19-25(39-41-43)27(45)36-17-23-14-22(9-10-34-23)30(31,32)33/h6-10,13-14,18-19H,4-5,11-12,15-17H2,1-3H3,(H,35,44)(H,36,45)(H,37,46).

What are the key properties of tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 656.67 g/mol, XLogP of 3.65, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[[1-[4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118646683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).