1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one

C21H22F3N3O — CID 45272414

IUPAC1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
SMILESO=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)19-7-3-4-16(12-19)13-27-11-10-26(20(27)28)9-8-25-14-17-5-1-2-6-18(17)15-25/h1-7,12H,8-11,13-15H2
InChIKeyPHZPOMMTJKRHHB-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.96
Rot. Bonds5

About 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one

1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one (PubChem CID 45272414) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
PubChem CID45272414
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
SMILESO=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N3O/c22-21(23,24)19-7-3-4-16(12-19)13-27-11-10-26(20(27)28)9-8-25-14-17-5-1-2-6-18(17)15-25/h1-7,12H,8-11,13-15H2
InChIKeyPHZPOMMTJKRHHB-UHFFFAOYSA-N
XLogP3.96
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51002992
(S)-2-pyrrolidin-1-ylmethyl-pyrrolidine-1-carboxylic acid biphenyl-4-ylmethyl-methyl-amide
CID 44418464
(S)-isoindolin-2-yl(2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl)methanone
CID 44418471
(4-Cyclopentylpiperazin-1-yl)(isoindolin-2-yl)methanone
CID 44418477
(S)-N-(3-(trifluoromethyl)benzyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418534
Pyrrolidine-1-carboxylic acid biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-amide
CID 44578265
1-Benzyl-3-[2-(1,3-dihydroisoindol-2-yl)ethyl]imidazolidin-2-one
CID 45272412
1-[2-(1,3-Dihydroisoindol-2-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]imidazolidin-2-one
CID 45272425
2-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 46224897
N-[6-(1,3-dihydroisoindole-2-carbonylamino)hexyl]-1,3-dihydroisoindole-2-carboxamide
CID 57509975
2-[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
CID 134792807
3-(Cyclopropylmethyl)-1-[[4-[2-(2,2-difluoro-2-iodoethyl)-1,3-dihydroisoindol-5-yl]phenyl]methyl]imidazolidine-2,4-dione
CID 163669050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one (CID 45272414) is 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one is O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
The InChIKey is PHZPOMMTJKRHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O/c22-21(23,24)19-7-3-4-16(12-19)13-27-11-10-26(20(27)28)9-8-25-14-17-5-1-2-6-18(17)15-25/h1-7,12H,8-11,13-15H2.
What are the key properties of 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one?
1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one has a molecular weight of 389.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dihydroisoindol-2-yl)ethyl]-3-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 45272414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).