(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide

C26H23Cl2FN6O2 — CID 1144117

About (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide

(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 1144117) has the molecular formula C26H23Cl2FN6O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide
• PubChem CID: 1144117
• Molecular Formula: C26H23Cl2FN6O2
• Molecular Weight: 541.41 g/mol
• Exact Mass: 540.12
• IUPAC Name: (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide
• SMILES: CC[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H23Cl2FN6O2/c1-2-23(26(37)30-15-17-3-11-21(29)12-4-17)35(22-13-9-20(28)10-14-22)24(36)16-34-32-25(31-33-34)18-5-7-19(27)8-6-18/h3-14,23H,2,15-16H2,1H3,(H,30,37)/t23-/m1/s1
• InChIKey: ZPNIWBVMLOUDOU-HSZRJFAPSA-N
• XLogP: 4.91
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide?

The IUPAC name of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide (CID 1144117) is (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide.

What is the SMILES notation for (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide?

The canonical SMILES for (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide is CC[C@H](C(=O)NCc1ccc(F)cc1)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1.

What is the InChIKey of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide?

The InChIKey is ZPNIWBVMLOUDOU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23Cl2FN6O2/c1-2-23(26(37)30-15-17-3-11-21(29)12-4-17)35(22-13-9-20(28)10-14-22)24(36)16-34-32-25(31-33-34)18-5-7-19(27)8-6-18/h3-14,23H,2,15-16H2,1H3,(H,30,37)/t23-/m1/s1.

What are the key properties of (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide?

(2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 541.41 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-chloro-N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 1144117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).