2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide

C23H21F4NO3 — CID 154514312

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide
SMILESC[C@H](CO)C1C=Cc2c(CNC(=O)Cc3ccc(F)c(C(F)(F)F)c3)cccc2C1=O
InChIInChI=1S/C23H21F4NO3/c1-13(12-29)16-6-7-17-15(3-2-4-18(17)22(16)31)11-28-21(30)10-14-5-8-20(24)19(9-14)23(25,26)27/h2-9,13,16,29H,10-12H2,1H3,(H,28,30)/t13-,16?/m1/s1
InChIKeyBOFIRTLHEWMRMV-JBZHPUCOSA-N
MW435.42 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide

2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide (PubChem CID 154514312) has the molecular formula C23H21F4NO3 and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide
PubChem CID154514312
Molecular FormulaC23H21F4NO3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide
SMILESC[C@H](CO)C1C=Cc2c(CNC(=O)Cc3ccc(F)c(C(F)(F)F)c3)cccc2C1=O
InChIInChI=1S/C23H21F4NO3/c1-13(12-29)16-6-7-17-15(3-2-4-18(17)22(16)31)11-28-21(30)10-14-5-8-20(24)19(9-14)23(25,26)27/h2-9,13,16,29H,10-12H2,1H3,(H,28,30)/t13-,16?/m1/s1
InChIKeyBOFIRTLHEWMRMV-JBZHPUCOSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide (CID 154514312) is 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide is C[C@H](CO)C1C=Cc2c(CNC(=O)Cc3ccc(F)c(C(F)(F)F)c3)cccc2C1=O.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide?
The InChIKey is BOFIRTLHEWMRMV-JBZHPUCOSA-N. The full InChI is InChI=1S/C23H21F4NO3/c1-13(12-29)16-6-7-17-15(3-2-4-18(17)22(16)31)11-28-21(30)10-14-5-8-20(24)19(9-14)23(25,26)27/h2-9,13,16,29H,10-12H2,1H3,(H,28,30)/t13-,16?/m1/s1.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide?
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide has a molecular weight of 435.42 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[[6-[(2S)-1-hydroxypropan-2-yl]-5-oxo-6H-naphthalen-1-yl]methyl]acetamide is sourced from PubChem (CID 154514312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).