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

C27H26F4N4O — CID 24936312

IUPAC1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CNC(=O)NCC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H26F4N4O/c1-26(2,16-32-25(36)33-17-27(29,30)31)24(18-6-4-3-5-7-18)19-8-13-23-20(14-19)15-34-35(23)22-11-9-21(28)10-12-22/h3-15,24H,16-17H2,1-2H3,(H2,32,33,36)/t24-/m0/s1
InChIKeySVUARSPDJVTMAQ-DEOSSOPVSA-N
MW498.52 g/mol
LogP6.18
Rot. Bonds7

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

1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 24936312) has the molecular formula C27H26F4N4O and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID24936312
Molecular FormulaC27H26F4N4O
Molecular Weight498.52 g/mol
Exact Mass498.20
IUPAC Name1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(CNC(=O)NCC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H26F4N4O/c1-26(2,16-32-25(36)33-17-27(29,30)31)24(18-6-4-3-5-7-18)19-8-13-23-20(14-19)15-34-35(23)22-11-9-21(28)10-12-22/h3-15,24H,16-17H2,1-2H3,(H2,32,33,36)/t24-/m0/s1
InChIKeySVUARSPDJVTMAQ-DEOSSOPVSA-N
XLogP6.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
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-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea (CID 24936312) is 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea is CC(C)(CNC(=O)NCC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SVUARSPDJVTMAQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26F4N4O/c1-26(2,16-32-25(36)33-17-27(29,30)31)24(18-6-4-3-5-7-18)19-8-13-23-20(14-19)15-34-35(23)22-11-9-21(28)10-12-22/h3-15,24H,16-17H2,1-2H3,(H2,32,33,36)/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 498.52 g/mol, XLogP of 6.18, 7 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-dimethyl-3-phenylpropyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 24936312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).