4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

C34H40ClFN6O2 — CID 58353792

About 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 58353792) has the molecular formula C34H40ClFN6O2 and a molecular weight of 619.19 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• PubChem CID: 58353792
• Molecular Formula: C34H40ClFN6O2
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.29
• IUPAC Name: 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• SMILES: CC(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2[C@H](CCC1(C)CC1)c1ccc(C(=O)NCC2=NCN=N2)cc1
• InChI: InChI=1S/C34H40ClFN6O2/c1-21(2)22-8-12-34(13-9-22)40-30(25-16-26(35)18-27(36)17-25)32(44)42(34)28(10-11-33(3)14-15-33)23-4-6-24(7-5-23)31(43)37-19-29-38-20-39-41-29/h4-7,16-18,21-22,28H,8-15,19-20H2,1-3H3,(H,37,43)/t22?,28-,34?/m1/s1
• InChIKey: VCUPCYYZLRNISN-BEQAMILISA-N
• XLogP: 7.53
• TPSA: 98.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (CID 58353792) is 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is CC(C)C1CCC2(CC1)N=C(c1cc(F)cc(Cl)c1)C(=O)N2[C@H](CCC1(C)CC1)c1ccc(C(=O)NCC2=NCN=N2)cc1.

What is the InChIKey of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The InChIKey is VCUPCYYZLRNISN-BEQAMILISA-N. The full InChI is InChI=1S/C34H40ClFN6O2/c1-21(2)22-8-12-34(13-9-22)40-30(25-16-26(35)18-27(36)17-25)32(44)42(34)28(10-11-33(3)14-15-33)23-4-6-24(7-5-23)31(43)37-19-29-38-20-39-41-29/h4-7,16-18,21-22,28H,8-15,19-20H2,1-3H3,(H,37,43)/t22?,28-,34?/m1/s1.

What are the key properties of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 619.19 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-(1-methylcyclopropyl)propyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).