N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide

C24H17ClF5N3O2 — CID 87165298

IUPACN-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@@H](Oc1cc2cnn(-c3ccc(F)cc3)c2cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H17ClF5N3O2/c1-13(32-23(34)24(28,29)30)22(14-2-4-16(26)5-3-14)35-21-10-15-12-31-33(20(15)11-19(21)25)18-8-6-17(27)7-9-18/h2-13,22H,1H3,(H,32,34)/t13-,22+/m0/s1
InChIKeyGAFLJEVTHSEZIF-WHEQGISXSA-N
MW509.86 g/mol
LogP6.14
Rot. Bonds6

About N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 87165298) has the molecular formula C24H17ClF5N3O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID87165298
Molecular FormulaC24H17ClF5N3O2
Molecular Weight509.86 g/mol
Exact Mass509.09
IUPAC NameN-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@@H](Oc1cc2cnn(-c3ccc(F)cc3)c2cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C24H17ClF5N3O2/c1-13(32-23(34)24(28,29)30)22(14-2-4-16(26)5-3-14)35-21-10-15-12-31-33(20(15)11-19(21)25)18-8-6-17(27)7-9-18/h2-13,22H,1H3,(H,32,34)/t13-,22+/m0/s1
InChIKeyGAFLJEVTHSEZIF-WHEQGISXSA-N
XLogP6.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]acetamide
CID 59339677
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
2,2,2-trifluoro-N-[(1R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 143701085
N-[1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2,2-trifluoroacetamide
CID 74388636
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
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-[(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
2-fluoro-N-[(1R,2S)-1-(3-fluoro-4-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-methylpropanamide
CID 59339893
N-[(1R,2S)-1-(3-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2-fluoro-2-methylpropanamide;methane
CID 159332447
N-[(1S,2S)-1-(5-fluoro-2-methoxyphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 66812044
N-[(1R,2S)-1-[1-[4-[(dimethylamino)methyl]phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 59339629

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of 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) is N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)[C@@H](Oc1cc2cnn(-c3ccc(F)cc3)c2cc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GAFLJEVTHSEZIF-WHEQGISXSA-N. The full InChI is InChI=1S/C24H17ClF5N3O2/c1-13(32-23(34)24(28,29)30)22(14-2-4-16(26)5-3-14)35-21-10-15-12-31-33(20(15)11-19(21)25)18-8-6-17(27)7-9-18/h2-13,22H,1H3,(H,32,34)/t13-,22+/m0/s1.
What are the key properties of N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 509.86 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[6-chloro-1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-fluorophenyl)propan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87165298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).