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

C28H30FN3O3 — CID 25013326

IUPACN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H30FN3O3/c1-18(31-27(33)28(2,3)4)26(19-6-12-23(34-5)13-7-19)35-24-14-15-25-20(16-24)17-30-32(25)22-10-8-21(29)9-11-22/h6-18,26H,1-5H3,(H,31,33)/t18-,26-/m0/s1
InChIKeyUTIAAIRJWCYRAO-QYBDOPJKSA-N
MW475.56 g/mol
LogP5.84
Rot. Bonds7

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

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide (PubChem CID 25013326) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
PubChem CID25013326
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C28H30FN3O3/c1-18(31-27(33)28(2,3)4)26(19-6-12-23(34-5)13-7-19)35-24-14-15-25-20(16-24)17-30-32(25)22-10-8-21(29)9-11-22/h6-18,26H,1-5H3,(H,31,33)/t18-,26-/m0/s1
InChIKeyUTIAAIRJWCYRAO-QYBDOPJKSA-N
XLogP5.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide (CID 25013326) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide is COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is UTIAAIRJWCYRAO-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-18(31-27(33)28(2,3)4)26(19-6-12-23(34-5)13-7-19)35-24-14-15-25-20(16-24)17-30-32(25)22-10-8-21(29)9-11-22/h6-18,26H,1-5H3,(H,31,33)/t18-,26-/m0/s1.
What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide?
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 475.56 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 25013326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).