1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea

C22H18F6N4O — CID 87087889

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H18F6N4O/c23-21(24,25)15-5-8-17(9-6-15)32-18(11-19(31-32)22(26,27)28)12-29-20(33)30-16-7-4-13-2-1-3-14(13)10-16/h4-11H,1-3,12H2,(H2,29,30,33)
InChIKeyOAHCPDZXYXNRSR-UHFFFAOYSA-N
MW468.40 g/mol
LogP5.72
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea

1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea (PubChem CID 87087889) has the molecular formula C22H18F6N4O and a molecular weight of 468.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
PubChem CID87087889
Molecular FormulaC22H18F6N4O
Molecular Weight468.40 g/mol
Exact Mass468.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
SMILESO=C(NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C22H18F6N4O/c23-21(24,25)15-5-8-17(9-6-15)32-18(11-19(31-32)22(26,27)28)12-29-20(33)30-16-7-4-13-2-1-3-14(13)10-16/h4-11H,1-3,12H2,(H2,29,30,33)
InChIKeyOAHCPDZXYXNRSR-UHFFFAOYSA-N
XLogP5.72
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816295
1-[[1-(3,4-difluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 71557841
1-(1H-indazol-4-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea
CID 162661041
1-[3-fluoro-4-(hydroxymethyl)phenyl]-3-[[1-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816375
1-[[1-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238763
1-[[1-(5-chloro-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71237862
1-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-pyridin-3-ylurea
CID 71238405
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505
1-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 70816617
1-(2,3-dihydro-1H-inden-5-yl)-3-pyridin-4-ylurea
CID 17250078
2-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 57458428
1-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
CID 57335489

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea (CID 87087889) is 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea is O=C(NCc1cc(C(F)(F)F)nn1-c1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
The InChIKey is OAHCPDZXYXNRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O/c23-21(24,25)15-5-8-17(9-6-15)32-18(11-19(31-32)22(26,27)28)12-29-20(33)30-16-7-4-13-2-1-3-14(13)10-16/h4-11H,1-3,12H2,(H2,29,30,33).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea?
1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea has a molecular weight of 468.40 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-3-[[3-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 87087889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).