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

C27H27BrClF3N2O2 — CID 11758013

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

N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 11758013) has the molecular formula C27H27BrClF3N2O2 and a molecular weight of 583.88 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 11758013
• Molecular Formula: C27H27BrClF3N2O2
• Molecular Weight: 583.88 g/mol
• Exact Mass: 582.09
• IUPAC Name: N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(C)(Cc1ccc(Cl)cc1)c1cccc(Br)c1
• InChI: InChI=1S/C27H27BrClF3N2O2/c1-17(34-24(35)25(2,3)36-23-13-10-20(16-33-23)27(30,31)32)26(4,19-6-5-7-21(28)14-19)15-18-8-11-22(29)12-9-18/h5-14,16-17H,15H2,1-4H3,(H,34,35)
• InChIKey: NQPKUUOTPVNBGE-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.88
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 11758013) is N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

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

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

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

The InChIKey is NQPKUUOTPVNBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClF3N2O2/c1-17(34-24(35)25(2,3)36-23-13-10-20(16-33-23)27(30,31)32)26(4,19-6-5-7-21(28)14-19)15-18-8-11-22(29)12-9-18/h5-14,16-17H,15H2,1-4H3,(H,34,35).

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

N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 583.88 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-bromophenyl)-4-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 11758013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).