1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea

C21H20F4N4O — CID 71237267

IUPAC1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1C1CCCC1)Nc1cc(F)cc2[nH]ncc12
InChIInChI=1S/C21H20F4N4O/c22-15-8-18(17-11-27-29-19(17)9-15)28-20(30)26-10-13-5-6-14(21(23,24)25)7-16(13)12-3-1-2-4-12/h5-9,11-12H,1-4,10H2,(H,27,29)(H2,26,28,30)
InChIKeyRLUCGKTWCNPXBB-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.70
Rot. Bonds4

About 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea

1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea (PubChem CID 71237267) has the molecular formula C21H20F4N4O and a molecular weight of 420.41 g/mol. Its IUPAC name is 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea
PubChem CID71237267
Molecular FormulaC21H20F4N4O
Molecular Weight420.41 g/mol
Exact Mass420.16
IUPAC Name1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1C1CCCC1)Nc1cc(F)cc2[nH]ncc12
InChIInChI=1S/C21H20F4N4O/c22-15-8-18(17-11-27-29-19(17)9-15)28-20(30)26-10-13-5-6-14(21(23,24)25)7-16(13)12-3-1-2-4-12/h5-9,11-12H,1-4,10H2,(H,27,29)(H2,26,28,30)
InChIKeyRLUCGKTWCNPXBB-UHFFFAOYSA-N
XLogP5.70
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890601
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-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 162661041
1-(1H-indazol-4-yl)-3-[(1S,3R)-3-[4-(trifluoromethyl)phenyl]cyclopentyl]urea
CID 66551873
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 79530725
1-(7-methyl-1H-indazol-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 22337684
3-[[2-cyclopropyl-4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carboxylic acid
CID 77105912
1-[[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-(1H-indazol-4-yl)urea
CID 46890522
1-(1H-indazol-4-yl)-3-[[2-phenoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 46890519
1-cyclobutyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 119070514
1-[[4-(8-azabicyclo[3.2.1]octan-8-yl)-3-fluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
CID 22337705

Frequently Asked Questions

What is the IUPAC name of 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea?
The IUPAC name of 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea (CID 71237267) is 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea is O=C(NCc1ccc(C(F)(F)F)cc1C1CCCC1)Nc1cc(F)cc2[nH]ncc12.
What is the InChIKey of 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea?
The InChIKey is RLUCGKTWCNPXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O/c22-15-8-18(17-11-27-29-19(17)9-15)28-20(30)26-10-13-5-6-14(21(23,24)25)7-16(13)12-3-1-2-4-12/h5-9,11-12H,1-4,10H2,(H,27,29)(H2,26,28,30).
What are the key properties of 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea?
1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea has a molecular weight of 420.41 g/mol, XLogP of 5.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-cyclopentyl-4-(trifluoromethyl)phenyl]methyl]-3-(6-fluoro-1H-indazol-4-yl)urea is sourced from PubChem (CID 71237267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).