N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C26H25BrClF3N2O2 — CID 24775060

About N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 24775060) has the molecular formula C26H25BrClF3N2O2 and a molecular weight of 569.85 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 24775060
• Molecular Formula: C26H25BrClF3N2O2
• Molecular Weight: 569.85 g/mol
• Exact Mass: 568.07
• IUPAC Name: N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
• InChI: InChI=1S/C26H25BrClF3N2O2/c1-16(22(18-5-4-6-20(27)14-18)13-17-7-10-21(28)11-8-17)33-24(34)25(2,3)35-23-12-9-19(15-32-23)26(29,30)31/h4-12,14-16,22H,13H2,1-3H3,(H,33,34)/t16-,22+/m0/s1
• InChIKey: SIHVMKYMBONCDC-KSFYIVLOSA-N
• XLogP: 7.20
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.85
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 24775060) is N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1.

What is the InChIKey of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is SIHVMKYMBONCDC-KSFYIVLOSA-N. The full InChI is InChI=1S/C26H25BrClF3N2O2/c1-16(22(18-5-4-6-20(27)14-18)13-17-7-10-21(28)11-8-17)33-24(34)25(2,3)35-23-12-9-19(15-32-23)26(29,30)31/h4-12,14-16,22H,13H2,1-3H3,(H,33,34)/t16-,22+/m0/s1.

What are the key properties of N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 569.85 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 24775060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).