(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide

C26H24F4N6O2S — CID 98097239

About (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide

(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide (PubChem CID 98097239) has the molecular formula C26H24F4N6O2S and a molecular weight of 560.58 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide
• PubChem CID: 98097239
• Molecular Formula: C26H24F4N6O2S
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.16
• IUPAC Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide
• SMILES: CCC[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F4N6O2S/c1-2-5-21(25(38)31-15-17-9-11-19(27)12-10-17)36(20-7-3-6-18(14-20)26(28,29)30)23(37)16-35-33-24(32-34-35)22-8-4-13-39-22/h3-4,6-14,21H,2,5,15-16H2,1H3,(H,31,38)/t21-/m1/s1
• InChIKey: TUMIHIZEUBNVID-OAQYLSRUSA-N
• XLogP: 5.08
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide?

The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide (CID 98097239) is (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide.

What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide?

The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide is CCC[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide?

The InChIKey is TUMIHIZEUBNVID-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H24F4N6O2S/c1-2-5-21(25(38)31-15-17-9-11-19(27)12-10-17)36(20-7-3-6-18(14-20)26(28,29)30)23(37)16-35-33-24(32-34-35)22-8-4-13-39-22/h3-4,6-14,21H,2,5,15-16H2,1H3,(H,31,38)/t21-/m1/s1.

What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide?

(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide has a molecular weight of 560.58 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-3-(trifluoromethyl)anilino]pentanamide is sourced from PubChem (CID 98097239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).