(2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C30H30ClFN6O3 — CID 1153957

About (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 1153957) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 1153957
• Molecular Formula: C30H30ClFN6O3
• Molecular Weight: 577.06 g/mol
• Exact Mass: 576.21
• IUPAC Name: (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1C
• InChI: InChI=1S/C30H30ClFN6O3/c1-19-5-3-7-26(20(19)2)38(27(39)18-37-35-29(34-36-37)22-8-12-23(31)13-9-22)28(21-10-14-24(32)15-11-21)30(40)33-17-25-6-4-16-41-25/h3,5,7-15,25,28H,4,6,16-18H2,1-2H3,(H,33,40)/t25-,28+/m1/s1
• InChIKey: PAHQSRILWCJQLJ-NAKRPHOHSA-N
• XLogP: 4.82
• 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	577.06
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 1153957) is (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)c1C.

What is the InChIKey of (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is PAHQSRILWCJQLJ-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-19-5-3-7-26(20(19)2)38(27(39)18-37-35-29(34-36-37)22-8-12-23(31)13-9-22)28(21-10-14-24(32)15-11-21)30(40)33-17-25-6-4-16-41-25/h3,5,7-15,25,28H,4,6,16-18H2,1-2H3,(H,33,40)/t25-,28+/m1/s1.

What are the key properties of (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 577.06 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-2,3-dimethylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 1153957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).