N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide

C24H30F3N3O2 — CID 93329546

About N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide

N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide (PubChem CID 93329546) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide
• PubChem CID: 93329546
• Molecular Formula: C24H30F3N3O2
• Molecular Weight: 449.52 g/mol
• Exact Mass: 449.23
• IUPAC Name: N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide
• SMILES: CC[C@H](C)NC(=O)Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C24H30F3N3O2/c1-5-17(4)29-22(31)14-18-8-12-21(13-9-18)30(23(32)28-16(2)3)15-19-6-10-20(11-7-19)24(25,26)27/h6-13,16-17H,5,14-15H2,1-4H3,(H,28,32)(H,29,31)/t17-/m0/s1
• InChIKey: HONGGFRYOUIFFP-KRWDZBQOSA-N
• XLogP: 5.29
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.52
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide?

The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide (CID 93329546) is N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide is CC[C@H](C)NC(=O)Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)NC(C)C)cc1.

What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide?

The InChIKey is HONGGFRYOUIFFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-5-17(4)29-22(31)14-18-8-12-21(13-9-18)30(23(32)28-16(2)3)15-19-6-10-20(11-7-19)24(25,26)27/h6-13,16-17H,5,14-15H2,1-4H3,(H,28,32)(H,29,31)/t17-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide?

N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide has a molecular weight of 449.52 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-2-[4-[propan-2-ylcarbamoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]acetamide is sourced from PubChem (CID 93329546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).