1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea

C27H37FN4O — CID 24936450

IUPAC1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
SMILESCC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C
InChIInChI=1S/C27H37FN4O/c1-18(2)14-23(27(6,7)17-29-25(33)31-26(3,4)5)19-8-13-24-20(15-19)16-30-32(24)22-11-9-21(28)10-12-22/h8-13,15-16,18,23H,14,17H2,1-7H3,(H2,29,31,33)
InChIKeyUSDRMZNMCWLDGV-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.42
Rot. Bonds7

About 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea

1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea (PubChem CID 24936450) has the molecular formula C27H37FN4O and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
PubChem CID24936450
Molecular FormulaC27H37FN4O
Molecular Weight452.62 g/mol
Exact Mass452.30
IUPAC Name1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
SMILESCC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C
InChIInChI=1S/C27H37FN4O/c1-18(2)14-23(27(6,7)17-29-25(33)31-26(3,4)5)19-8-13-24-20(15-19)16-30-32(24)22-11-9-21(28)10-12-22/h8-13,15-16,18,23H,14,17H2,1-7H3,(H2,29,31,33)
InChIKeyUSDRMZNMCWLDGV-UHFFFAOYSA-N
XLogP6.42
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2-methylbut-3-yn-2-yl)urea
CID 87544376
1-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(1-hydroxypropan-2-yl)urea
CID 68706316
1-(1,3-dihydroxypropan-2-yl)-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 68705230
2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 68707640
1-tert-butyl-3-[4-cyclopropyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethylbutyl]urea
CID 24936969
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-2,2-dimethylpropanamide
CID 59251075
N-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 68708258
2,2,3,3,3-pentafluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]propanamide
CID 59251063
N-ethyl-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropanamide
CID 59252893
1-ethyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,3-trimethylbutyl]urea
CID 59251182
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
CID 174601440
2,2,2-trifluoro-N-[3-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-methylidenehexyl]ethanesulfonamide
CID 89270416

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea (CID 24936450) is 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea is CC(C)CC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
The InChIKey is USDRMZNMCWLDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O/c1-18(2)14-23(27(6,7)17-29-25(33)31-26(3,4)5)19-8-13-24-20(15-19)16-30-32(24)22-11-9-21(28)10-12-22/h8-13,15-16,18,23H,14,17H2,1-7H3,(H2,29,31,33).
What are the key properties of 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea?
1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea has a molecular weight of 452.62 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea is sourced from PubChem (CID 24936450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).