(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate

C22H30F4N6O4 — CID 129240213

About (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate

(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate (PubChem CID 129240213) has the molecular formula C22H30F4N6O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
• PubChem CID: 129240213
• Molecular Formula: C22H30F4N6O4
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.23
• IUPAC Name: (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate
• SMILES: CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CN2CC[NH2+]CC2)c(F)c1)c1nn[nH]n1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C20H29FN6O2.C2HF3O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-14-3-4-15(18(21)11-14)12-27-7-5-22-6-8-27;3-2(4,5)1(6)7/h3-4,11,13,16-17,22H,5-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26);(H,6,7)/t16-,17-;/m0./s1
• InChIKey: OBYFZJVQGFIQSN-QJHJCNPRSA-N
• XLogP: 0.09
• TPSA: 151.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?

The IUPAC name of (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate (CID 129240213) is (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate is CC(C)C[C@H](C(=O)O)[C@H](Cc1ccc(CN2CC[NH2+]CC2)c(F)c1)c1nn[nH]n1.O=C([O-])C(F)(F)F.

What is the InChIKey of (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?

The InChIKey is OBYFZJVQGFIQSN-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H29FN6O2.C2HF3O2/c1-13(2)9-17(20(28)29)16(19-23-25-26-24-19)10-14-3-4-15(18(21)11-14)12-27-7-5-22-6-8-27;3-2(4,5)1(6)7/h3-4,11,13,16-17,22H,5-10,12H2,1-2H3,(H,28,29)(H,23,24,25,26);(H,6,7)/t16-,17-;/m0./s1.

What are the key properties of (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate?

(2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate has a molecular weight of 518.51 g/mol, XLogP of 0.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-2-[3-fluoro-4-(piperazin-4-ium-1-ylmethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 129240213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).