4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C34H42F3N7O3 — CID 58353599

About 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353599) has the molecular formula C34H42F3N7O3 and a molecular weight of 653.75 g/mol. Its IUPAC name is 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58353599
• Molecular Formula: C34H42F3N7O3
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.33
• IUPAC Name: 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CC(C)C1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
• InChI: InChI=1S/C34H42F3N7O3/c1-21(2)22-14-18-33(19-15-22)39-29(24-10-12-26(13-11-24)47-34(35,36)37)31(46)44(33)27(16-17-32(3,4)5)23-6-8-25(9-7-23)30(45)38-20-28-40-42-43-41-28/h6-13,21-22,27H,14-20H2,1-5H3,(H,38,45)(H,40,41,42,43)/t22?,27-,33?/m1/s1
• InChIKey: LKQVBSKRPZIMFE-YUSMPSBKSA-N
• XLogP: 6.77
• TPSA: 125.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353599) is 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)C1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1.

What is the InChIKey of 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is LKQVBSKRPZIMFE-YUSMPSBKSA-N. The full InChI is InChI=1S/C34H42F3N7O3/c1-21(2)22-14-18-33(19-15-22)39-29(24-10-12-26(13-11-24)47-34(35,36)37)31(46)44(33)27(16-17-32(3,4)5)23-6-8-25(9-7-23)30(45)38-20-28-40-42-43-41-28/h6-13,21-22,27H,14-20H2,1-5H3,(H,38,45)(H,40,41,42,43)/t22?,27-,33?/m1/s1.

What are the key properties of 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 653.75 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-4,4-dimethyl-1-[3-oxo-8-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).