N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide

C26H26ClF2NO2 — CID 10288473

IUPACN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H26ClF2NO2/c1-17(30-25(31)26(2,3)32-23-15-21(28)14-22(29)16-23)24(19-7-5-4-6-8-19)13-18-9-11-20(27)12-10-18/h4-12,14-17,24H,13H2,1-3H3,(H,30,31)
InChIKeyMRECCTXLXCELBU-UHFFFAOYSA-N
MW457.95 g/mol
LogP6.31
Rot. Bonds8

About N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide

N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide (PubChem CID 10288473) has the molecular formula C26H26ClF2NO2 and a molecular weight of 457.95 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
PubChem CID10288473
Molecular FormulaC26H26ClF2NO2
Molecular Weight457.95 g/mol
Exact Mass457.16
IUPAC NameN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
SMILESCC(NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C26H26ClF2NO2/c1-17(30-25(31)26(2,3)32-23-15-21(28)14-22(29)16-23)24(19-7-5-4-6-8-19)13-18-9-11-20(27)12-10-18/h4-12,14-17,24H,13H2,1-3H3,(H,30,31)
InChIKeyMRECCTXLXCELBU-UHFFFAOYSA-N
XLogP6.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide (CID 10288473) is N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide is CC(NC(=O)C(C)(C)Oc1cc(F)cc(F)c1)C(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
The InChIKey is MRECCTXLXCELBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2NO2/c1-17(30-25(31)26(2,3)32-23-15-21(28)14-22(29)16-23)24(19-7-5-4-6-8-19)13-18-9-11-20(27)12-10-18/h4-12,14-17,24H,13H2,1-3H3,(H,30,31).
What are the key properties of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide?
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide has a molecular weight of 457.95 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 10288473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).