(2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide

C30H28ClFN6O4 — CID 98090886

About (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide

(2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide (PubChem CID 98090886) has the molecular formula C30H28ClFN6O4 and a molecular weight of 591.04 g/mol. Its IUPAC name is (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
• PubChem CID: 98090886
• Molecular Formula: C30H28ClFN6O4
• Molecular Weight: 591.04 g/mol
• Exact Mass: 590.18
• IUPAC Name: (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide
• SMILES: O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C30H28ClFN6O4/c31-21-9-5-20(6-10-21)29-34-36-37(35-29)18-27(39)38(24-13-14-25-26(17-24)42-16-15-41-25)28(19-7-11-22(32)12-8-19)30(40)33-23-3-1-2-4-23/h5-14,17,23,28H,1-4,15-16,18H2,(H,33,40)/t28-/m1/s1
• InChIKey: LCQJWIXRZIIRBL-MUUNZHRXSA-N
• XLogP: 4.74
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.04
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide (CID 98090886) is (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide is O=C(NC1CCCC1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

The InChIKey is LCQJWIXRZIIRBL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28ClFN6O4/c31-21-9-5-20(6-10-21)29-34-36-37(35-29)18-27(39)38(24-13-14-25-26(17-24)42-16-15-41-25)28(19-7-11-22(32)12-8-19)30(40)33-23-3-1-2-4-23/h5-14,17,23,28H,1-4,15-16,18H2,(H,33,40)/t28-/m1/s1.

What are the key properties of (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide?

(2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide has a molecular weight of 591.04 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-cyclopentyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98090886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).