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

C26H25BrClF3N2O3 — CID 10483459

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

N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 10483459) has the molecular formula C26H25BrClF3N2O3 and a molecular weight of 585.85 g/mol. Its IUPAC name is N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 10483459
• Molecular Formula: C26H25BrClF3N2O3
• Molecular Weight: 585.85 g/mol
• Exact Mass: 584.07
• IUPAC Name: N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-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(O)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
• InChI: InChI=1S/C26H25BrClF3N2O3/c1-16(33-23(34)24(2,3)36-22-12-9-19(15-32-22)26(29,30)31)25(35,18-5-4-6-20(27)13-18)14-17-7-10-21(28)11-8-17/h4-13,15-16,35H,14H2,1-3H3,(H,33,34)/t16-,25?/m0/s1
• InChIKey: LQCHQNZPLBEXEW-YPHZTSLFSA-N
• XLogP: 6.31
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.85
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 10483459) is N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

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

The canonical SMILES for N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-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(O)(Cc1ccc(Cl)cc1)c1cccc(Br)c1.

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

The InChIKey is LQCHQNZPLBEXEW-YPHZTSLFSA-N. The full InChI is InChI=1S/C26H25BrClF3N2O3/c1-16(33-23(34)24(2,3)36-22-12-9-19(15-32-22)26(29,30)31)25(35,18-5-4-6-20(27)13-18)14-17-7-10-21(28)11-8-17/h4-13,15-16,35H,14H2,1-3H3,(H,33,34)/t16-,25?/m0/s1.

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

N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 585.85 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-bromophenyl)-4-(4-chlorophenyl)-3-hydroxybutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 10483459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).