1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C16H22F3N3O — CID 94046810

IUPAC1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N[C@H]1CCc2ccccc21)CC(F)(F)F
InChIInChI=1S/C16H22F3N3O/c1-22(11-16(17,18)19)10-4-9-20-15(23)21-14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14H,4,7-11H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyYSWJIRCAEAGDDM-AWEZNQCLSA-N
MW329.37 g/mol
LogP2.86
Rot. Bonds6

About 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 94046810) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID94046810
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCN(CCCNC(=O)N[C@H]1CCc2ccccc21)CC(F)(F)F
InChIInChI=1S/C16H22F3N3O/c1-22(11-16(17,18)19)10-4-9-20-15(23)21-14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14H,4,7-11H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyYSWJIRCAEAGDDM-AWEZNQCLSA-N
XLogP2.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea with MolForge

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Related Compounds

1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 87007370
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(2-fluoroethyl)urea
CID 24983548
1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 59355774
1-(4-methylpentyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42954663
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111337898
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 14511478
1-[2-(methanesulfonamido)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 134006236
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 80541261
N-(2,3-dihydro-1H-inden-1-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78932004
methyl (2S)-2-amino-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 157035640
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 94046810) is 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is CN(CCCNC(=O)N[C@H]1CCc2ccccc21)CC(F)(F)F.
What is the InChIKey of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is YSWJIRCAEAGDDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-22(11-16(17,18)19)10-4-9-20-15(23)21-14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14H,4,7-11H2,1H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 329.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 94046810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).