6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H21F5N2O — CID 155324502

IUPAC6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCCC(F)(F)CC3)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H21F5N2O/c23-21(24)7-4-9-28(10-8-21)13-15-11-17-18(19(12-15)22(25,26)27)14-29(20(17)30)16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-14H2
InChIKeyLZYHSZMXDYYIPH-UHFFFAOYSA-N
MW424.41 g/mol
LogP5.49
Rot. Bonds3

About 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155324502) has the molecular formula C22H21F5N2O and a molecular weight of 424.41 g/mol. Its IUPAC name is 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155324502
Molecular FormulaC22H21F5N2O
Molecular Weight424.41 g/mol
Exact Mass424.16
IUPAC Name6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(CN3CCCC(F)(F)CC3)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C22H21F5N2O/c23-21(24)7-4-9-28(10-8-21)13-15-11-17-18(19(12-15)22(25,26)27)14-29(20(17)30)16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-14H2
InChIKeyLZYHSZMXDYYIPH-UHFFFAOYSA-N
XLogP5.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 11054136
2-[4-(dimethylamino)phenyl]-5-fluoro-3H-isoindol-1-one
CID 25266662
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
CID 25266665
2-[4-(dimethylamino)phenyl]-6-fluoro-3H-isoindol-1-one
CID 25266666
2-[3-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 25267377
2-[4-(Dimethylamino)phenyl]-5-methylisoindole-1,3-dione
CID 25270870
2-(4-Methylphenyl)isoindolin-1-one
CID 2836108
4-(1,3-dioxoisoindol-2-yl)-N-phenylbutanamide
CID 744549
(3,4-Dimethylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1012371
2-[4-[4-(2,3-Difluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 145993896
2-[2,4-bis(trifluoromethyl)phenyl]-N-[3-(6-oxo-1H-pyridin-2-yl)prop-2-ynyl]-N-phenylacetamide
CID 168286396

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155324502) is 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is O=C1c2cc(CN3CCCC(F)(F)CC3)cc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LZYHSZMXDYYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N2O/c23-21(24)7-4-9-28(10-8-21)13-15-11-17-18(19(12-15)22(25,26)27)14-29(20(17)30)16-5-2-1-3-6-16/h1-3,5-6,11-12H,4,7-10,13-14H2.
What are the key properties of 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 424.41 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,4-difluoroazepan-1-yl)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155324502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).