2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide

C30H30ClFN6O4 — CID 3180684

About 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide

2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide (PubChem CID 3180684) has the molecular formula C30H30ClFN6O4 and a molecular weight of 593.06 g/mol. Its IUPAC name is 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
• PubChem CID: 3180684
• Molecular Formula: C30H30ClFN6O4
• Molecular Weight: 593.06 g/mol
• Exact Mass: 592.20
• IUPAC Name: 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
• SMILES: COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c2ccc(F)cc2)ccc1O
• InChI: InChI=1S/C30H30ClFN6O4/c1-42-26-17-20(9-16-25(26)39)28(30(41)33-23-5-3-2-4-6-23)38(24-14-12-22(32)13-15-24)27(40)18-37-35-29(34-36-37)19-7-10-21(31)11-8-19/h7-17,23,28,39H,2-6,18H2,1H3,(H,33,41)
• InChIKey: MGZFFCCJTJCTLZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.06
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide (CID 3180684) is 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide is COc1cc(C(C(=O)NC2CCCCC2)N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c2ccc(F)cc2)ccc1O.

What is the InChIKey of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide?

The InChIKey is MGZFFCCJTJCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O4/c1-42-26-17-20(9-16-25(26)39)28(30(41)33-23-5-3-2-4-6-23)38(24-14-12-22(32)13-15-24)27(40)18-37-35-29(34-36-37)19-7-10-21(31)11-8-19/h7-17,23,28,39H,2-6,18H2,1H3,(H,33,41).

What are the key properties of 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide?

2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide has a molecular weight of 593.06 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-fluoroanilino)-N-cyclohexyl-2-(4-hydroxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 3180684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).