5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol

C20H23F2N3O — CID 167300697

IUPAC5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol
SMILESCN1Cc2cc(Nc3ccc(N4CCC(F)(F)CC4)cc3)ccc2C1O
InChIInChI=1S/C20H23F2N3O/c1-24-13-14-12-16(4-7-18(14)19(24)26)23-15-2-5-17(6-3-15)25-10-8-20(21,22)9-11-25/h2-7,12,19,23,26H,8-11,13H2,1H3
InChIKeyHKLSBVDTQKYDAQ-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.10
Rot. Bonds3

About 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol

5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol (PubChem CID 167300697) has the molecular formula C20H23F2N3O and a molecular weight of 359.42 g/mol. Its IUPAC name is 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol.

Molecular Properties

Compound Name5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol
PubChem CID167300697
Molecular FormulaC20H23F2N3O
Molecular Weight359.42 g/mol
Exact Mass359.18
IUPAC Name5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol
SMILESCN1Cc2cc(Nc3ccc(N4CCC(F)(F)CC4)cc3)ccc2C1O
InChIInChI=1S/C20H23F2N3O/c1-24-13-14-12-16(4-7-18(14)19(24)26)23-15-2-5-17(6-3-15)25-10-8-20(21,22)9-11-25/h2-7,12,19,23,26H,8-11,13H2,1H3
InChIKeyHKLSBVDTQKYDAQ-UHFFFAOYSA-N
XLogP4.10
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Ethanol, 2,2,2-trifluoro-1-((4-(1-(2-phenylethyl)-4-piperidinyl)phenyl)amino)-
CID 3058194
[4-[Ethyl-[(4-fluorophenyl)methyl]amino]-2-methylphenyl]methanol
CID 155806740
[4-[Ethyl-[(4-fluorophenyl)methyl]amino]-2-(trifluoromethyl)phenyl]methanol
CID 155808121
1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(2,3-dimethylphenyl)piperazino]-1-ethanol
CID 20866295
[4-Piperidin-1-yl-2-(trifluoromethyl)phenyl]methanol
CID 58438879
[5-(4,4-Difluoropiperidin-1-yl)-2-methylphenyl]methanol
CID 91406045
[4-[4-(6-Fluoro-2,3-dihydroindol-1-yl)piperidin-1-yl]phenyl]methanol
CID 117728683
(2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
CID 118656675
1-[4-(2,8-Diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol
CID 123397942
[8-Methyl-4-[3-(trifluoromethyl)anilino]naphthalen-1-yl]-piperidin-1-ylmethanol
CID 124030769
7-[2-(Hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-1,2-dihydroisoquinolin-1-ol
CID 143087025
6-Amino-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-1-ol
CID 144945329

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol?
The IUPAC name of 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol (CID 167300697) is 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol.
What is the SMILES notation for 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol?
The canonical SMILES for 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol is CN1Cc2cc(Nc3ccc(N4CCC(F)(F)CC4)cc3)ccc2C1O.
What is the InChIKey of 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol?
The InChIKey is HKLSBVDTQKYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O/c1-24-13-14-12-16(4-7-18(14)19(24)26)23-15-2-5-17(6-3-15)25-10-8-20(21,22)9-11-25/h2-7,12,19,23,26H,8-11,13H2,1H3.
What are the key properties of 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol?
5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol has a molecular weight of 359.42 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-difluoropiperidin-1-yl)anilino]-2-methyl-1,3-dihydroisoindol-1-ol is sourced from PubChem (CID 167300697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).