(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid

C28H25F3N8O5 — CID 146449526

IUPAC(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)O)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C28H25F3N8O5/c1-43-16-7-8-19-20(12-16)39(26(33-19)28(29,30)31)14-22(40)38-10-9-37(27(41)42)13-21(38)24-34-23(35-36-24)17-11-15-5-3-4-6-18(15)32-25(17)44-2/h3-8,11-12,21H,9-10,13-14H2,1-2H3,(H,41,42)(H,34,35,36)/t21-/m0/s1
InChIKeyNACALCXBNPGVDH-NRFANRHFSA-N
MW610.55 g/mol
LogP3.97
Rot. Bonds6

About (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid

(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid (PubChem CID 146449526) has the molecular formula C28H25F3N8O5 and a molecular weight of 610.55 g/mol. Its IUPAC name is (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid
PubChem CID146449526
Molecular FormulaC28H25F3N8O5
Molecular Weight610.55 g/mol
Exact Mass610.19
IUPAC Name(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)O)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C28H25F3N8O5/c1-43-16-7-8-19-20(12-16)39(26(33-19)28(29,30)31)14-22(40)38-10-9-37(27(41)42)13-21(38)24-34-23(35-36-24)17-11-15-5-3-4-6-18(15)32-25(17)44-2/h3-8,11-12,21H,9-10,13-14H2,1-2H3,(H,41,42)(H,34,35,36)/t21-/m0/s1
InChIKeyNACALCXBNPGVDH-NRFANRHFSA-N
XLogP3.97
TPSA151.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid (CID 146449526) is (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)O)C[C@H]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.
What is the InChIKey of (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?
The InChIKey is NACALCXBNPGVDH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H25F3N8O5/c1-43-16-7-8-19-20(12-16)39(26(33-19)28(29,30)31)14-22(40)38-10-9-37(27(41)42)13-21(38)24-34-23(35-36-24)17-11-15-5-3-4-6-18(15)32-25(17)44-2/h3-8,11-12,21H,9-10,13-14H2,1-2H3,(H,41,42)(H,34,35,36)/t21-/m0/s1.
What are the key properties of (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid?
(3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid has a molecular weight of 610.55 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146449526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).