N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide

C25H25ClF3N3O2 — CID 11755384

IUPACN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
SMILESCC(NC(=O)C(C)(C)Oc1nccc(C(F)(F)F)n1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H25ClF3N3O2/c1-16(20(18-7-5-4-6-8-18)15-17-9-11-19(26)12-10-17)31-22(33)24(2,3)34-23-30-14-13-21(32-23)25(27,28)29/h4-14,16,20H,15H2,1-3H3,(H,31,33)
InChIKeyVGXVGVLUSMHCIK-UHFFFAOYSA-N
MW491.94 g/mol
LogP5.84
Rot. Bonds8

About N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide

N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide (PubChem CID 11755384) has the molecular formula C25H25ClF3N3O2 and a molecular weight of 491.94 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
PubChem CID11755384
Molecular FormulaC25H25ClF3N3O2
Molecular Weight491.94 g/mol
Exact Mass491.16
IUPAC NameN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide
SMILESCC(NC(=O)C(C)(C)Oc1nccc(C(F)(F)F)n1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H25ClF3N3O2/c1-16(20(18-7-5-4-6-8-18)15-17-9-11-19(26)12-10-17)31-22(33)24(2,3)34-23-30-14-13-21(32-23)25(27,28)29/h4-14,16,20H,15H2,1-3H3,(H,31,33)
InChIKeyVGXVGVLUSMHCIK-UHFFFAOYSA-N
XLogP5.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide (CID 11755384) is N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide is CC(NC(=O)C(C)(C)Oc1nccc(C(F)(F)F)n1)C(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
The InChIKey is VGXVGVLUSMHCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O2/c1-16(20(18-7-5-4-6-8-18)15-17-9-11-19(26)12-10-17)31-22(33)24(2,3)34-23-30-14-13-21(32-23)25(27,28)29/h4-14,16,20H,15H2,1-3H3,(H,31,33).
What are the key properties of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide?
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide has a molecular weight of 491.94 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]oxypropanamide is sourced from PubChem (CID 11755384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).