1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

C23H24Cl3N5O — CID 90937885

IUPAC1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2C3CCCC2CC3)c(C(Cl)(Cl)Cl)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H24Cl3N5O/c24-23(25,26)18-11-14(7-10-21(18)31-15-3-1-4-16(31)9-8-15)12-27-22(32)29-19-5-2-6-20-17(19)13-28-30-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,28,30)(H2,27,29,32)
InChIKeyGJLZKZAWVGNBNN-UHFFFAOYSA-N
MW492.84 g/mol
LogP6.23
Rot. Bonds4

About 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 90937885) has the molecular formula C23H24Cl3N5O and a molecular weight of 492.84 g/mol. Its IUPAC name is 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID90937885
Molecular FormulaC23H24Cl3N5O
Molecular Weight492.84 g/mol
Exact Mass491.10
IUPAC Name1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2C3CCCC2CC3)c(C(Cl)(Cl)Cl)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C23H24Cl3N5O/c24-23(25,26)18-11-14(7-10-21(18)31-15-3-1-4-16(31)9-8-15)12-27-22(32)29-19-5-2-6-20-17(19)13-28-30-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,28,30)(H2,27,29,32)
InChIKeyGJLZKZAWVGNBNN-UHFFFAOYSA-N
XLogP6.23
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 22337581
1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 22337705
1-[[4-[(1R,5S)-8-azabicyclo[3.2.1]octan-8-yl]-2,3-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 16749462
1-[(3-fluoro-4-piperidin-1-ylphenyl)methyl]-3-(1H-indazol-4-yl)urea
CID 11383021
1-(1H-indazol-4-yl)-3-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea
CID 11626031
1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 162661041
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 162660450
6-(1H-indazol-4-ylamino)-6-oxohexanoic acid
CID 54866853
1-[3-(4-tert-butylphenyl)cyclohexyl]-3-(1H-indazol-4-yl)urea
CID 66551491
4-(bromomethyl)-N-(1H-indazol-4-yl)benzamide
CID 102851224
1-[[1-(dipropylamino)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
CID 66644415
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-(1H-indazol-4-yl)urea
CID 11244984

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 90937885) is 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2C3CCCC2CC3)c(C(Cl)(Cl)Cl)c1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is GJLZKZAWVGNBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl3N5O/c24-23(25,26)18-11-14(7-10-21(18)31-15-3-1-4-16(31)9-8-15)12-27-22(32)29-19-5-2-6-20-17(19)13-28-30-20/h2,5-7,10-11,13,15-16H,1,3-4,8-9,12H2,(H,28,30)(H2,27,29,32).
What are the key properties of 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 492.84 g/mol, XLogP of 6.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-(trichloromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 90937885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).