2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide

C27H26Cl2N2O2 — CID 129391340

About 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide

2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide (PubChem CID 129391340) has the molecular formula C27H26Cl2N2O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
• PubChem CID: 129391340
• Molecular Formula: C27H26Cl2N2O2
• Molecular Weight: 481.42 g/mol
• Exact Mass: 480.14
• IUPAC Name: 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
• InChI: InChI=1S/C27H26Cl2N2O2/c1-18(31-26(32)27(2,3)33-24-9-5-8-23(29)16-24)25(15-19-10-12-22(28)13-11-19)21-7-4-6-20(14-21)17-30/h4-14,16,18,25H,15H2,1-3H3,(H,31,32)/t18-,25+/m0/s1
• InChIKey: UFQVTGSROPGOQC-AVRWGWEMSA-N
• XLogP: 6.55
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.42
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide (CID 129391340) is 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)Oc1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.

What is the InChIKey of 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?

The InChIKey is UFQVTGSROPGOQC-AVRWGWEMSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2/c1-18(31-26(32)27(2,3)33-24-9-5-8-23(29)16-24)25(15-19-10-12-22(28)13-11-19)21-7-4-6-20(14-21)17-30/h4-14,16,18,25H,15H2,1-3H3,(H,31,32)/t18-,25+/m0/s1.

What are the key properties of 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide?

2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide has a molecular weight of 481.42 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 129391340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).