[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate

C30H31F6N3O4 — CID 139121214

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 139121214) has the molecular formula C30H31F6N3O4 and a molecular weight of 611.58 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
• PubChem CID: 139121214
• Molecular Formula: C30H31F6N3O4
• Molecular Weight: 611.58 g/mol
• Exact Mass: 611.22
• IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@]1(N=[N+]=[N-])CCc2ccccc2[C@@H]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H31F6N3O4/c1-16(2)22-9-8-17(3)12-24(22)42-27(41)28(38-39-37)11-10-18-6-4-5-7-23(18)25(28)43-26(40)19-13-20(29(31,32)33)15-21(14-19)30(34,35)36/h4-7,13-17,22,24-25H,8-12H2,1-3H3/t17-,22+,24-,25-,28+/m0/s1
• InChIKey: BQRPIJBEQOGYAV-NUZAXQFISA-N
• XLogP: 8.62
• TPSA: 101.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?

The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 139121214) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate.

What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?

The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@]1(N=[N+]=[N-])CCc2ccccc2[C@@H]1OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?

The InChIKey is BQRPIJBEQOGYAV-NUZAXQFISA-N. The full InChI is InChI=1S/C30H31F6N3O4/c1-16(2)22-9-8-17(3)12-24(22)42-27(41)28(38-39-37)11-10-18-6-4-5-7-23(18)25(28)43-26(40)19-13-20(29(31,32)33)15-21(14-19)30(34,35)36/h4-7,13-17,22,24-25H,8-12H2,1-3H3/t17-,22+,24-,25-,28+/m0/s1.

What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate?

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 611.58 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-azido-1-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 139121214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).