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

C29H32FN3O2 — CID 58201624

IUPACN-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
SMILESCc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H32FN3O2/c1-18-7-13-25(19(2)15-18)27(20(3)32-28(34)29(4,5)6)35-24-12-14-26-21(16-24)17-31-33(26)23-10-8-22(30)9-11-23/h7-17,20,27H,1-6H3,(H,32,34)/t20-,27-/m0/s1
InChIKeyHSNDCRVDYXKVLQ-DCFHFQCYSA-N
MW473.59 g/mol
LogP6.45
Rot. Bonds6

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

N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide (PubChem CID 58201624) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
PubChem CID58201624
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC NameN-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide
SMILESCc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C29H32FN3O2/c1-18-7-13-25(19(2)15-18)27(20(3)32-28(34)29(4,5)6)35-24-12-14-26-21(16-24)17-31-33(26)23-10-8-22(30)9-11-23/h7-17,20,27H,1-6H3,(H,32,34)/t20-,27-/m0/s1
InChIKeyHSNDCRVDYXKVLQ-DCFHFQCYSA-N
XLogP6.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 56.45
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-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide (CID 58201624) is N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide is Cc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is HSNDCRVDYXKVLQ-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-18-7-13-25(19(2)15-18)27(20(3)32-28(34)29(4,5)6)35-24-12-14-26-21(16-24)17-31-33(26)23-10-8-22(30)9-11-23/h7-17,20,27H,1-6H3,(H,32,34)/t20-,27-/m0/s1.
What are the key properties of N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide?
N-[(1R,2S)-1-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 473.59 g/mol, XLogP of 6.45, 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-(2,4-dimethylphenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]oxypropan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 58201624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).