N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane

C28H30ClF2N3O2 — CID 157112280

IUPACN-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane
SMILESC.C[C@H](NC(=O)C(C)(C)C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C27H26ClF2N3O2.CH4/c1-16(32-26(34)27(2,3)4)25(17-11-19(28)14-21(30)12-17)35-23-9-10-24-18(13-23)15-31-33(24)22-7-5-20(29)6-8-22;/h5-16,25H,1-4H3,(H,32,34);1H4/t16-,25-;/m0./s1
InChIKeyAGZLMLPPTRWVHU-DQPYHVQVSA-N
MW514.02 g/mol
LogP7.26
Rot. Bonds6

About N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane

N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane (PubChem CID 157112280) has the molecular formula C28H30ClF2N3O2 and a molecular weight of 514.02 g/mol. Its IUPAC name is N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane.

Molecular Properties

Compound NameN-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane
PubChem CID157112280
Molecular FormulaC28H30ClF2N3O2
Molecular Weight514.02 g/mol
Exact Mass513.20
IUPAC NameN-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane
SMILESC.C[C@H](NC(=O)C(C)(C)C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cc(F)cc(Cl)c1
InChIInChI=1S/C27H26ClF2N3O2.CH4/c1-16(32-26(34)27(2,3)4)25(17-11-19(28)14-21(30)12-17)35-23-9-10-24-18(13-23)15-31-33(24)22-7-5-20(29)6-8-22;/h5-16,25H,1-4H3,(H,32,34);1H4/t16-,25-;/m0./s1
InChIKeyAGZLMLPPTRWVHU-DQPYHVQVSA-N
XLogP7.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
CID 58201624
2,2,2-trifluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 91274945
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
N-[(1R,2S)-1-(3,5-difluorophenyl)-1-[1-(6-fluoro-3-pyridinyl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
CID 156574233
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-[1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-hydroxyacetamide
CID 91418913
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-(3,5-difluorophenyl)-1-[1-(furan-3-yl)indazol-5-yl]oxypropan-2-yl]-2,2-difluoropropanamide
CID 156574032
N-[1-(4-ethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2,2-trifluoroacetamide
CID 74388636

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane?
The IUPAC name of N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane (CID 157112280) is N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane.
What is the SMILES notation for N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane?
The canonical SMILES for N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane is C.C[C@H](NC(=O)C(C)(C)C)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane?
The InChIKey is AGZLMLPPTRWVHU-DQPYHVQVSA-N. The full InChI is InChI=1S/C27H26ClF2N3O2.CH4/c1-16(32-26(34)27(2,3)4)25(17-11-19(28)14-21(30)12-17)35-23-9-10-24-18(13-23)15-31-33(24)22-7-5-20(29)6-8-22;/h5-16,25H,1-4H3,(H,32,34);1H4/t16-,25-;/m0./s1.
What are the key properties of N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane?
N-[(1R,2S)-1-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane has a molecular weight of 514.02 g/mol, XLogP of 7.26, 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-(3-chloro-5-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide;methane is sourced from PubChem (CID 157112280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).