2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide

C25H20F5N3O3 — CID 58201648

IUPAC2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide
SMILESCOc1ccc(F)cc1[C@@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H20F5N3O3/c1-14(32-24(34)25(28,29)30)23(20-12-17(27)5-10-22(20)35-2)36-19-8-9-21-15(11-19)13-31-33(21)18-6-3-16(26)4-7-18/h3-14,23H,1-2H3,(H,32,34)/t14-,23-/m0/s1
InChIKeyCYKBMQIJCSWGIT-PSLXWICFSA-N
MW505.44 g/mol
LogP5.50
Rot. Bonds7

About 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide

2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide (PubChem CID 58201648) has the molecular formula C25H20F5N3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide
PubChem CID58201648
Molecular FormulaC25H20F5N3O3
Molecular Weight505.44 g/mol
Exact Mass505.14
IUPAC Name2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide
SMILESCOc1ccc(F)cc1[C@@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H20F5N3O3/c1-14(32-24(34)25(28,29)30)23(20-12-17(27)5-10-22(20)35-2)36-19-8-9-21-15(11-19)13-31-33(21)18-6-3-16(26)4-7-18/h3-14,23H,1-2H3,(H,32,34)/t14-,23-/m0/s1
InChIKeyCYKBMQIJCSWGIT-PSLXWICFSA-N
XLogP5.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 66812044
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
N-[1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2,2-trifluoroacetamide
CID 74388636
2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide
CID 59339893
2,2-difluoro-N-[(1R,2S)-1-(5-fluoro-2-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]propanamide;methane
CID 159493329
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-hydroxyphenyl)propan-2-yl]acetamide
CID 25012028
N-[(1R,2S)-1-(4-fluoro-2-methylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-3-hydroxy-2,2-dimethylpropanamide
CID 59339762
N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 58201624
N-[(2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 69004993
N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane
CID 157112280
N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 87165298
N-[(1R,2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-fluoro-2-methylpropanamide;methane
CID 159332447

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide (CID 58201648) is 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide is COc1ccc(F)cc1[C@@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide?
The InChIKey is CYKBMQIJCSWGIT-PSLXWICFSA-N. The full InChI is InChI=1S/C25H20F5N3O3/c1-14(32-24(34)25(28,29)30)23(20-12-17(27)5-10-22(20)35-2)36-19-8-9-21-15(11-19)13-31-33(21)18-6-3-16(26)4-7-18/h3-14,23H,1-2H3,(H,32,34)/t14-,23-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide?
2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide has a molecular weight of 505.44 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 58201648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).