(2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine

C25H29F5N8O6S — CID 171932445

About (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine

(2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine (PubChem CID 171932445) has the molecular formula C25H29F5N8O6S and a molecular weight of 664.61 g/mol. Its IUPAC name is (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine.

Molecular Properties

• Compound Name: (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine
• PubChem CID: 171932445
• Molecular Formula: C25H29F5N8O6S
• Molecular Weight: 664.61 g/mol
• Exact Mass: 664.19
• IUPAC Name: (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine
• SMILES: CCC(F)(F)c1ccc(CN)cc1.Nc1nnn(CC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1
• InChI: InChI=1S/C15H16F3N7O6S.C10H13F2N/c16-15(17,18)31-9-1-3-10(4-2-9)32(29,30)24-6-5-23(7-11(24)13(27)28)12(26)8-25-21-14(19)20-22-25;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,11H,5-8H2,(H2,19,21)(H,27,28);3-6H,2,7,13H2,1H3/t11-;/m1./s1
• InChIKey: RQGYJJODXVJQFR-RFVHGSKJSA-N
• XLogP: 1.79
• TPSA: 199.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine?

The IUPAC name of (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine (CID 171932445) is (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine.

What is the SMILES notation for (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine?

The canonical SMILES for (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine is CCC(F)(F)c1ccc(CN)cc1.Nc1nnn(CC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@@H](C(=O)O)C2)n1.

What is the InChIKey of (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine?

The InChIKey is RQGYJJODXVJQFR-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H16F3N7O6S.C10H13F2N/c16-15(17,18)31-9-1-3-10(4-2-9)32(29,30)24-6-5-23(7-11(24)13(27)28)12(26)8-25-21-14(19)20-22-25;1-2-10(11,12)9-5-3-8(7-13)4-6-9/h1-4,11H,5-8H2,(H2,19,21)(H,27,28);3-6H,2,7,13H2,1H3/t11-;/m1./s1.

What are the key properties of (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine?

(2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine has a molecular weight of 664.61 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[2-(5-aminotetrazol-2-yl)acetyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(1,1-difluoropropyl)phenyl]methanamine is sourced from PubChem (CID 171932445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).