3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

C17H21F3N2O2 — CID 86790789

IUPAC3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)NC1CC2CCCc3cccc1c32
InChIInChI=1S/C17H21F3N2O2/c1-22(9-14(23)17(18,19)20)16(24)21-13-8-11-6-2-4-10-5-3-7-12(13)15(10)11/h3,5,7,11,13-14,23H,2,4,6,8-9H2,1H3,(H,21,24)
InChIKeyUCIBUXAQKAMPDM-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.12
Rot. Bonds3

About 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea

3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (PubChem CID 86790789) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.

Molecular Properties

Compound Name3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
PubChem CID86790789
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea
SMILESCN(CC(O)C(F)(F)F)C(=O)NC1CC2CCCc3cccc1c32
InChIInChI=1S/C17H21F3N2O2/c1-22(9-14(23)17(18,19)20)16(24)21-13-8-11-6-2-4-10-5-3-7-12(13)15(10)11/h3,5,7,11,13-14,23H,2,4,6,8-9H2,1H3,(H,21,24)
InChIKeyUCIBUXAQKAMPDM-UHFFFAOYSA-N
XLogP3.12
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1H-inden-1-yl)-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 75518095
1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-(2-hydroxyethyl)urea
CID 134491325
(3R,4S)-N-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3,4-dihydroxypyrrolidine-1-carboxamide
CID 134491474
1-[(3R,3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-3-(2-hydroxy-2-methylpropyl)urea
CID 134491534
1-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
CID 56793707
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 60580582
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-(2,2,2-trifluoroethyl)urea
CID 72042147
1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(2,2,2-trifluoroethyl)urea
CID 72134325
1-(2-Cyclopropyl-2-hydroxyethyl)-1-methyl-3-[1-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 75379158
1-(2-Cyclopropyl-2-hydroxyethyl)-3-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylurea
CID 75379224
N-(2,3-dihydro-1H-inden-1-yl)-4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxamide
CID 75383098
3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
CID 75387834

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The IUPAC name of 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea (CID 86790789) is 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea.
What is the SMILES notation for 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The canonical SMILES for 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is CN(CC(O)C(F)(F)F)C(=O)NC1CC2CCCc3cccc1c32.
What is the InChIKey of 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
The InChIKey is UCIBUXAQKAMPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-22(9-14(23)17(18,19)20)16(24)21-13-8-11-6-2-4-10-5-3-7-12(13)15(10)11/h3,5,7,11,13-14,23H,2,4,6,8-9H2,1H3,(H,21,24).
What are the key properties of 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea?
3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea has a molecular weight of 342.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-1-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 86790789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).