N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide

C27H28FN3O2 — CID 25011854

IUPACN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C27H28FN3O2/c1-18(30-26(32)27(2,3)4)25(19-8-6-5-7-9-19)33-23-14-15-24-20(16-23)17-29-31(24)22-12-10-21(28)11-13-22/h5-18,25H,1-4H3,(H,30,32)/t18-,25-/m0/s1
InChIKeyJZIVIKFFTCIHGU-BVZFJXPGSA-N
MW445.54 g/mol
LogP5.84
Rot. Bonds6

About N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 25011854) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
PubChem CID25011854
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C27H28FN3O2/c1-18(30-26(32)27(2,3)4)25(19-8-6-5-7-9-19)33-23-14-15-24-20(16-23)17-29-31(24)22-12-10-21(28)11-13-22/h5-18,25H,1-4H3,(H,30,32)/t18-,25-/m0/s1
InChIKeyJZIVIKFFTCIHGU-BVZFJXPGSA-N
XLogP5.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide (CID 25011854) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide is C[C@H](NC(=O)C(C)(C)C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is JZIVIKFFTCIHGU-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-18(30-26(32)27(2,3)4)25(19-8-6-5-7-9-19)33-23-14-15-24-20(16-23)17-29-31(24)22-12-10-21(28)11-13-22/h5-18,25H,1-4H3,(H,30,32)/t18-,25-/m0/s1.
What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide?
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 445.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 25011854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).