1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea

C20H22F3N3O2 — CID 126767453

IUPAC1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
SMILESCC(Cc1ccc(O)cc1)NC(=O)Nc1cccc2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C20H22F3N3O2/c1-13(9-14-5-7-16(27)8-6-14)24-19(28)25-18-4-2-3-15-10-26(11-17(15)18)12-20(21,22)23/h2-8,13,27H,9-12H2,1H3,(H2,24,25,28)
InChIKeyKTORIVIXPNPGQG-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.02
Rot. Bonds5

About 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea

1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea (PubChem CID 126767453) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea.

Molecular Properties

Compound Name1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
PubChem CID126767453
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
SMILESCC(Cc1ccc(O)cc1)NC(=O)Nc1cccc2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C20H22F3N3O2/c1-13(9-14-5-7-16(27)8-6-14)24-19(28)25-18-4-2-3-15-10-26(11-17(15)18)12-20(21,22)23/h2-8,13,27H,9-12H2,1H3,(H2,24,25,28)
InChIKeyKTORIVIXPNPGQG-UHFFFAOYSA-N
XLogP4.02
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-cyclohex-3-en-1-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea
CID 124625465
N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide
CID 91661751
2-(1,2-oxazol-3-yl)-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]acetamide
CID 136533709
(6S)-2,2,6-trimethyl-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]morpholine-4-carboxamide
CID 99793940
1-(2,3-dimethylphenyl)-3-[1-(4-methylphenyl)propan-2-yl]urea
CID 70615302
1-(2-tert-butylphenyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 168974121
N-(2,3-dihydro-1H-inden-4-yl)formamide;N-[1-(4-hydroxyphenyl)propan-2-yl]benzamide
CID 144901040
N-[3-(4-hydroxyphenyl)-1-oxo-1-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 118296432
(2R)-2-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 54991255
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
4-(aminomethyl)-N-[2-(3-methylbutyl)-1,3-dihydroisoindol-4-yl]benzamide
CID 119872415
1-(1-acetylpiperidin-4-yl)-3-[1-(4-hydroxyphenyl)propan-2-yl]urea
CID 154739654

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The IUPAC name of 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea (CID 126767453) is 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea.
What is the SMILES notation for 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The canonical SMILES for 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea is CC(Cc1ccc(O)cc1)NC(=O)Nc1cccc2c1CN(CC(F)(F)F)C2.
What is the InChIKey of 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
The InChIKey is KTORIVIXPNPGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-13(9-14-5-7-16(27)8-6-14)24-19(28)25-18-4-2-3-15-10-26(11-17(15)18)12-20(21,22)23/h2-8,13,27H,9-12H2,1H3,(H2,24,25,28).
What are the key properties of 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea?
1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea has a molecular weight of 393.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxyphenyl)propan-2-yl]-3-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]urea is sourced from PubChem (CID 126767453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).