1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea

C20H21F3N4O2 — CID 46890559

IUPAC1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOCCCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H21F3N4O2/c1-29-9-3-4-13-10-15(20(21,22)23)8-7-14(13)11-24-19(28)26-17-5-2-6-18-16(17)12-25-27-18/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyFXNOAAARUWKILS-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.48
Rot. Bonds7

About 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea

1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 46890559) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID46890559
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOCCCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H21F3N4O2/c1-29-9-3-4-13-10-15(20(21,22)23)8-7-14(13)11-24-19(28)26-17-5-2-6-18-16(17)12-25-27-18/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,25,27)(H2,24,26,28)
InChIKeyFXNOAAARUWKILS-UHFFFAOYSA-N
XLogP4.48
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea (CID 46890559) is 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea is COCCCc1cc(C(F)(F)F)ccc1CNC(=O)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is FXNOAAARUWKILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-29-9-3-4-13-10-15(20(21,22)23)8-7-14(13)11-24-19(28)26-17-5-2-6-18-16(17)12-25-27-18/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,25,27)(H2,24,26,28).
What are the key properties of 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea?
1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 406.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-4-yl)-3-[[2-(3-methoxypropyl)-4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 46890559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).