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

C31H32F2N6O3 — CID 1144160

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

(2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 1144160) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is (2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 1144160
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: (2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCCC2)cc1
• InChI: InChI=1S/C31H32F2N6O3/c1-42-27-17-11-22(12-18-27)29(31(41)34-19-21-7-13-24(32)14-8-21)39(26-5-3-2-4-6-26)28(40)20-38-36-30(35-37-38)23-9-15-25(33)16-10-23/h7-18,26,29H,2-6,19-20H2,1H3,(H,34,41)/t29-/m0/s1
• InChIKey: MPJFDYQMHBHDMS-LJAQVGFWSA-N
• XLogP: 4.85
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide (CID 1144160) is (2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for (2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide is COc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)C2CCCCC2)cc1.

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

The InChIKey is MPJFDYQMHBHDMS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-42-27-17-11-22(12-18-27)29(31(41)34-19-21-7-13-24(32)14-8-21)39(26-5-3-2-4-6-26)28(40)20-38-36-30(35-37-38)23-9-15-25(33)16-10-23/h7-18,26,29H,2-6,19-20H2,1H3,(H,34,41)/t29-/m0/s1.

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

(2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 574.63 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[cyclohexyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1144160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).