2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid

C27H30F3N7O6S — CID 67411915

About 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid

2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid (PubChem CID 67411915) has the molecular formula C27H30F3N7O6S and a molecular weight of 637.64 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid
• PubChem CID: 67411915
• Molecular Formula: C27H30F3N7O6S
• Molecular Weight: 637.64 g/mol
• Exact Mass: 637.19
• IUPAC Name: 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid
• SMILES: CC(C)c1ccc(CNC(=O)C2CN(C(=O)Cn3nnnc3CC(=O)O)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C27H30F3N7O6S/c1-17(2)19-5-3-18(4-6-19)14-31-26(41)22-15-35(24(38)16-36-23(13-25(39)40)32-33-34-36)11-12-37(22)44(42,43)21-9-7-20(8-10-21)27(28,29)30/h3-10,17,22H,11-16H2,1-2H3,(H,31,41)(H,39,40)
• InChIKey: MRQJQDMONPMTML-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 167.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.64
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?

The IUPAC name of 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid (CID 67411915) is 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?

The canonical SMILES for 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid is CC(C)c1ccc(CNC(=O)C2CN(C(=O)Cn3nnnc3CC(=O)O)CCN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?

The InChIKey is MRQJQDMONPMTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O6S/c1-17(2)19-5-3-18(4-6-19)14-31-26(41)22-15-35(24(38)16-36-23(13-25(39)40)32-33-34-36)11-12-37(22)44(42,43)21-9-7-20(8-10-21)27(28,29)30/h3-10,17,22H,11-16H2,1-2H3,(H,31,41)(H,39,40).

What are the key properties of 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid?

2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid has a molecular weight of 637.64 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-oxo-2-[3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 67411915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).