3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide

C22H21F4N3O2 — CID 176619179

IUPAC3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CCCC[C@H]1[C@@H]1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C22H21F4N3O2/c1-29-8-3-2-7-17(29)19-18-15(21(31)28-19)5-4-6-16(18)27-20(30)12-9-13(22(24,25)26)11-14(23)10-12/h4-6,9-11,17,19H,2-3,7-8H2,1H3,(H,27,30)(H,28,31)/t17-,19-/m0/s1
InChIKeyDNQCMWKWDUEGHK-HKUYNNGSSA-N
MW435.42 g/mol
LogP4.37
Rot. Bonds3

About 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 176619179) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
PubChem CID176619179
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CCCC[C@H]1[C@@H]1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C22H21F4N3O2/c1-29-8-3-2-7-17(29)19-18-15(21(31)28-19)5-4-6-16(18)27-20(30)12-9-13(22(24,25)26)11-14(23)10-12/h4-6,9-11,17,19H,2-3,7-8H2,1H3,(H,27,30)(H,28,31)/t17-,19-/m0/s1
InChIKeyDNQCMWKWDUEGHK-HKUYNNGSSA-N
XLogP4.37
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (CID 176619179) is 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is CN1CCCC[C@H]1[C@@H]1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is DNQCMWKWDUEGHK-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-29-8-3-2-7-17(29)19-18-15(21(31)28-19)5-4-6-16(18)27-20(30)12-9-13(22(24,25)26)11-14(23)10-12/h4-6,9-11,17,19H,2-3,7-8H2,1H3,(H,27,30)(H,28,31)/t17-,19-/m0/s1.
What are the key properties of 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 435.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3R)-3-[(2S)-1-methylpiperidin-2-yl]-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).