3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide

C25H29F4N3O — CID 73356866

IUPAC3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide
SMILESCC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)CC(F)(F)F
InChIInChI=1S/C25H29F4N3O/c1-16(2)11-21(24(3,4)15-30-23(33)13-25(27,28)29)17-5-10-22-18(12-17)14-31-32(22)20-8-6-19(26)7-9-20/h5-10,12,14,16,21H,11,13,15H2,1-4H3,(H,30,33)/t21-/m0/s1
InChIKeyAQINTCRDTNJHQD-NRFANRHFSA-N
MW463.52 g/mol
LogP6.39
Rot. Bonds8

About 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide

3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide (PubChem CID 73356866) has the molecular formula C25H29F4N3O and a molecular weight of 463.52 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide
PubChem CID73356866
Molecular FormulaC25H29F4N3O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide
SMILESCC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)CC(F)(F)F
InChIInChI=1S/C25H29F4N3O/c1-16(2)11-21(24(3,4)15-30-23(33)13-25(27,28)29)17-5-10-22-18(12-17)14-31-32(22)20-8-6-19(26)7-9-20/h5-10,12,14,16,21H,11,13,15H2,1-4H3,(H,30,33)/t21-/m0/s1
InChIKeyAQINTCRDTNJHQD-NRFANRHFSA-N
XLogP6.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide (CID 73356866) is 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide is CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide?
The InChIKey is AQINTCRDTNJHQD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29F4N3O/c1-16(2)11-21(24(3,4)15-30-23(33)13-25(27,28)29)17-5-10-22-18(12-17)14-31-32(22)20-8-6-19(26)7-9-20/h5-10,12,14,16,21H,11,13,15H2,1-4H3,(H,30,33)/t21-/m0/s1.
What are the key properties of 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide?
3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide has a molecular weight of 463.52 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]propanamide is sourced from PubChem (CID 73356866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).