tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate

C33H40F3N5O3 — CID 166344157

About tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166344157) has the molecular formula C33H40F3N5O3 and a molecular weight of 611.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 166344157
• Molecular Formula: C33H40F3N5O3
• Molecular Weight: 611.71 g/mol
• Exact Mass: 611.31
• IUPAC Name: tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccccc1C(NC(=O)[C@@H]1CC(n2cc(-c3cc(F)c(F)cc3F)nn2)CN1C(=O)OC(C)(C)C)C1CCCC(C)C1
• InChI: InChI=1S/C33H40F3N5O3/c1-19-9-8-11-21(13-19)30(23-12-7-6-10-20(23)2)37-31(42)29-14-22(17-40(29)32(43)44-33(3,4)5)41-18-28(38-39-41)24-15-26(35)27(36)16-25(24)34/h6-7,10,12,15-16,18-19,21-22,29-30H,8-9,11,13-14,17H2,1-5H3,(H,37,42)/t19?,21?,22?,29-,30?/m0/s1
• InChIKey: UZHHRVSMQTZCMI-CTLOGXQMSA-N
• XLogP: 6.91
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.71
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate (CID 166344157) is tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate is Cc1ccccc1C(NC(=O)[C@@H]1CC(n2cc(-c3cc(F)c(F)cc3F)nn2)CN1C(=O)OC(C)(C)C)C1CCCC(C)C1.

What is the InChIKey of tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is UZHHRVSMQTZCMI-CTLOGXQMSA-N. The full InChI is InChI=1S/C33H40F3N5O3/c1-19-9-8-11-21(13-19)30(23-12-7-6-10-20(23)2)37-31(42)29-14-22(17-40(29)32(43)44-33(3,4)5)41-18-28(38-39-41)24-15-26(35)27(36)16-25(24)34/h6-7,10,12,15-16,18-19,21-22,29-30H,8-9,11,13-14,17H2,1-5H3,(H,37,42)/t19?,21?,22?,29-,30?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 611.71 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(3-methylcyclohexyl)-(2-methylphenyl)methyl]carbamoyl]-4-[4-(2,4,5-trifluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166344157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).