(2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide

C34H38Cl2FN3O2 — CID 166753107

About (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide

(2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide (PubChem CID 166753107) has the molecular formula C34H38Cl2FN3O2 and a molecular weight of 610.60 g/mol. Its IUPAC name is (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide
• PubChem CID: 166753107
• Molecular Formula: C34H38Cl2FN3O2
• Molecular Weight: 610.60 g/mol
• Exact Mass: 609.23
• IUPAC Name: (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide
• SMILES: CCC(C)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)C(c3ccc(Cl)cc3NC=O)[C@H]2c2cccc(Cl)c2F)cc1
• InChI: InChI=1S/C34H38Cl2FN3O2/c1-3-21(2)23-12-10-22(11-13-23)19-38-33(42)32-29(26-8-7-9-27(36)31(26)37)30(34(40-32)16-5-4-6-17-34)25-15-14-24(35)18-28(25)39-20-41/h7-15,18,20-21,29-30,32,40H,3-6,16-17,19H2,1-2H3,(H,38,42)(H,39,41)/t21?,29-,30?,32-/m1/s1
• InChIKey: MYFRNSIOUFAUKZ-VXGUXOSUSA-N
• XLogP: 8.07
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide?

The IUPAC name of (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide (CID 166753107) is (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide.

What is the SMILES notation for (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide?

The canonical SMILES for (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide is CCC(C)c1ccc(CNC(=O)[C@@H]2NC3(CCCCC3)C(c3ccc(Cl)cc3NC=O)[C@H]2c2cccc(Cl)c2F)cc1.

What is the InChIKey of (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide?

The InChIKey is MYFRNSIOUFAUKZ-VXGUXOSUSA-N. The full InChI is InChI=1S/C34H38Cl2FN3O2/c1-3-21(2)23-12-10-22(11-13-23)19-38-33(42)32-29(26-8-7-9-27(36)31(26)37)30(34(40-32)16-5-4-6-17-34)25-15-14-24(35)18-28(25)39-20-41/h7-15,18,20-21,29-30,32,40H,3-6,16-17,19H2,1-2H3,(H,38,42)(H,39,41)/t21?,29-,30?,32-/m1/s1.

What are the key properties of (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide?

(2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide has a molecular weight of 610.60 g/mol, XLogP of 8.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(4-butan-2-ylphenyl)methyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-azaspiro[4.5]decane-2-carboxamide is sourced from PubChem (CID 166753107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).