(2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide

C30H24F4N6O3 — CID 98091184

About (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide

(2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide (PubChem CID 98091184) has the molecular formula C30H24F4N6O3 and a molecular weight of 592.55 g/mol. Its IUPAC name is (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide
• PubChem CID: 98091184
• Molecular Formula: C30H24F4N6O3
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.18
• IUPAC Name: (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)n2)o1
• InChI: InChI=1S/C30H24F4N6O3/c1-19-10-15-25(43-19)28-36-38-39(37-28)18-26(41)40(24-9-5-8-22(16-24)30(32,33)34)27(21-11-13-23(31)14-12-21)29(42)35-17-20-6-3-2-4-7-20/h2-16,27H,17-18H2,1H3,(H,35,42)/t27-/m1/s1
• InChIKey: MQOQLYOBRJLEJS-HHHXNRCGSA-N
• XLogP: 5.49
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide?

The IUPAC name of (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide (CID 98091184) is (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide.

What is the SMILES notation for (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide?

The canonical SMILES for (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](C(=O)NCc3ccccc3)c3ccc(F)cc3)n2)o1.

What is the InChIKey of (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide?

The InChIKey is MQOQLYOBRJLEJS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H24F4N6O3/c1-19-10-15-25(43-19)28-36-38-39(37-28)18-26(41)40(24-9-5-8-22(16-24)30(32,33)34)27(21-11-13-23(31)14-12-21)29(42)35-17-20-6-3-2-4-7-20/h2-16,27H,17-18H2,1H3,(H,35,42)/t27-/m1/s1.

What are the key properties of (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide?

(2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 592.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-2-(4-fluorophenyl)-2-[N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 98091184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).