N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide

C26H25F4NO2 — CID 22261523

IUPACN-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC(Cc1ccccc1C(F)(F)F)C(O)c1ccc(F)cc1
InChIInChI=1S/C26H25F4NO2/c27-21-15-13-19(14-16-21)25(33)23(17-20-10-4-5-11-22(20)26(28,29)30)31-24(32)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,13-16,23,25,33H,6,9,12,17H2,(H,31,32)
InChIKeyKNMNPYXQDQFQFT-UHFFFAOYSA-N
MW459.48 g/mol
LogP5.63
Rot. Bonds9

About N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide

N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide (PubChem CID 22261523) has the molecular formula C26H25F4NO2 and a molecular weight of 459.48 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide
PubChem CID22261523
Molecular FormulaC26H25F4NO2
Molecular Weight459.48 g/mol
Exact Mass459.18
IUPAC NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)NC(Cc1ccccc1C(F)(F)F)C(O)c1ccc(F)cc1
InChIInChI=1S/C26H25F4NO2/c27-21-15-13-19(14-16-21)25(33)23(17-20-10-4-5-11-22(20)26(28,29)30)31-24(32)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,13-16,23,25,33H,6,9,12,17H2,(H,31,32)
InChIKeyKNMNPYXQDQFQFT-UHFFFAOYSA-N
XLogP5.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide?
The IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide (CID 22261523) is N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide is O=C(CCCc1ccccc1)NC(Cc1ccccc1C(F)(F)F)C(O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide?
The InChIKey is KNMNPYXQDQFQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4NO2/c27-21-15-13-19(14-16-21)25(33)23(17-20-10-4-5-11-22(20)26(28,29)30)31-24(32)12-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,13-16,23,25,33H,6,9,12,17H2,(H,31,32).
What are the key properties of N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide?
N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide has a molecular weight of 459.48 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 22261523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).