(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide

C30H30F2N6O3 — CID 98091086

About (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide (PubChem CID 98091086) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide
• PubChem CID: 98091086
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide
• SMILES: COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1
• InChI: InChI=1S/C30H30F2N6O3/c1-41-26-10-6-5-9-25(26)38(27(39)19-37-35-29(34-36-37)21-13-17-23(32)18-14-21)28(20-11-15-22(31)16-12-20)30(40)33-24-7-3-2-4-8-24/h5-6,9-18,24,28H,2-4,7-8,19H2,1H3,(H,33,40)/t28-/m0/s1
• InChIKey: DTCHJSNIHRGYOC-NDEPHWFRSA-N
• XLogP: 4.85
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide?

The IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide (CID 98091086) is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide is COc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1.

What is the InChIKey of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide?

The InChIKey is DTCHJSNIHRGYOC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-41-26-10-6-5-9-25(26)38(27(39)19-37-35-29(34-36-37)21-13-17-23(32)18-14-21)28(20-11-15-22(31)16-12-20)30(40)33-24-7-3-2-4-8-24/h5-6,9-18,24,28H,2-4,7-8,19H2,1H3,(H,33,40)/t28-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide?

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide has a molecular weight of 560.61 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methoxyanilino)acetamide is sourced from PubChem (CID 98091086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).