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

C25H30F4N4O — CID 73346216

IUPAC1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C25H30F4N4O/c1-16(2)11-21(24(3,4)14-30-23(34)31-15-25(27,28)29)17-5-10-22-18(12-17)13-32-33(22)20-8-6-19(26)7-9-20/h5-10,12-13,16,21H,11,14-15H2,1-4H3,(H2,30,31,34)/t21-/m0/s1
InChIKeyGIGNGRYYNUYZAE-NRFANRHFSA-N
MW478.53 g/mol
LogP6.18
Rot. Bonds8

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

1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 73346216) has the molecular formula C25H30F4N4O and a molecular weight of 478.53 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID73346216
Molecular FormulaC25H30F4N4O
Molecular Weight478.53 g/mol
Exact Mass478.24
IUPAC Name1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NCC(F)(F)F
InChIInChI=1S/C25H30F4N4O/c1-16(2)11-21(24(3,4)14-30-23(34)31-15-25(27,28)29)17-5-10-22-18(12-17)13-32-33(22)20-8-6-19(26)7-9-20/h5-10,12-13,16,21H,11,14-15H2,1-4H3,(H2,30,31,34)/t21-/m0/s1
InChIKeyGIGNGRYYNUYZAE-NRFANRHFSA-N
XLogP6.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea (CID 73346216) is 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea is CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GIGNGRYYNUYZAE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30F4N4O/c1-16(2)11-21(24(3,4)14-30-23(34)31-15-25(27,28)29)17-5-10-22-18(12-17)13-32-33(22)20-8-6-19(26)7-9-20/h5-10,12-13,16,21H,11,14-15H2,1-4H3,(H2,30,31,34)/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 478.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 73346216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).