[3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone

C22H21F3N2O2 — CID 148634789

IUPAC[3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC(CO)C2)cc1-c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C22H21F3N2O2/c1-13-2-3-15(21(29)27-5-4-14(11-27)12-28)7-18(13)19-8-17(22(23,24)25)6-16-9-26-10-20(16)19/h2-3,6-8,10,14,28H,4-5,9,11-12H2,1H3
InChIKeyNIVXJAIFVITAQZ-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.07
Rot. Bonds3

About [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone

[3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone (PubChem CID 148634789) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone
PubChem CID148634789
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name[3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone
SMILESCc1ccc(C(=O)N2CCC(CO)C2)cc1-c1cc(C(F)(F)F)cc2c1C=NC2
InChIInChI=1S/C22H21F3N2O2/c1-13-2-3-15(21(29)27-5-4-14(11-27)12-28)7-18(13)19-8-17(22(23,24)25)6-16-9-26-10-20(16)19/h2-3,6-8,10,14,28H,4-5,9,11-12H2,1H3
InChIKeyNIVXJAIFVITAQZ-UHFFFAOYSA-N
XLogP4.07
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone with MolForge

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Related Compounds

[4-methoxy-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 153195814
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
(3-hydroxy-4-methylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43589508
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 143518855
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966486
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 62371120
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone?
The IUPAC name of [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone (CID 148634789) is [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone.
What is the SMILES notation for [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone?
The canonical SMILES for [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone is Cc1ccc(C(=O)N2CCC(CO)C2)cc1-c1cc(C(F)(F)F)cc2c1C=NC2.
What is the InChIKey of [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone?
The InChIKey is NIVXJAIFVITAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-13-2-3-15(21(29)27-5-4-14(11-27)12-28)7-18(13)19-8-17(22(23,24)25)6-16-9-26-10-20(16)19/h2-3,6-8,10,14,28H,4-5,9,11-12H2,1H3.
What are the key properties of [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone?
[3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone has a molecular weight of 402.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)pyrrolidin-1-yl]-[4-methyl-3-[6-(trifluoromethyl)-1H-isoindol-4-yl]phenyl]methanone is sourced from PubChem (CID 148634789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).