3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid

C32H35F2N5O4 — CID 175786686

About 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid

3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid (PubChem CID 175786686) has the molecular formula C32H35F2N5O4 and a molecular weight of 591.66 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
• PubChem CID: 175786686
• Molecular Formula: C32H35F2N5O4
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.27
• IUPAC Name: 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
• SMILES: O=C(O)N1CCN(C(=O)N2CCC(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2cc(F)cc(F)c2)C1
• InChI: InChI=1S/C32H35F2N5O4/c33-25-14-23(15-26(34)16-25)28-19-36(31(42)43)12-13-39(28)30(41)37-11-8-24(32(20-37)9-4-5-10-32)18-38-21-35-27(17-29(38)40)22-6-2-1-3-7-22/h1-3,6-7,14-17,21,24,28H,4-5,8-13,18-20H2,(H,42,43)
• InChIKey: YZHJQNAEXZSANN-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

The IUPAC name of 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid (CID 175786686) is 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)N2CCC(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)C(c2cc(F)cc(F)c2)C1.

What is the InChIKey of 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

The InChIKey is YZHJQNAEXZSANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O4/c33-25-14-23(15-26(34)16-25)28-19-36(31(42)43)12-13-39(28)30(41)37-11-8-24(32(20-37)9-4-5-10-32)18-38-21-35-27(17-29(38)40)22-6-2-1-3-7-22/h1-3,6-7,14-17,21,24,28H,4-5,8-13,18-20H2,(H,42,43).

What are the key properties of 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid?

3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 591.66 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175786686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).