N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide

C26H26FN3O — CID 73346217

IUPACN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide
SMILESCC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O/c1-18(31)28-17-26(2,3)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)16-29-30(24)23-12-10-22(27)11-13-23/h4-16,25H,17H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyRTWXMWUXMPERDK-VWLOTQADSA-N
MW415.51 g/mol
LogP5.46
Rot. Bonds6

About N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide

N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide (PubChem CID 73346217) has the molecular formula C26H26FN3O and a molecular weight of 415.51 g/mol. Its IUPAC name is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide
PubChem CID73346217
Molecular FormulaC26H26FN3O
Molecular Weight415.51 g/mol
Exact Mass415.21
IUPAC NameN-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide
SMILESCC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O/c1-18(31)28-17-26(2,3)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)16-29-30(24)23-12-10-22(27)11-13-23/h4-16,25H,17H2,1-3H3,(H,28,31)/t25-/m0/s1
InChIKeyRTWXMWUXMPERDK-VWLOTQADSA-N
XLogP5.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide?
The IUPAC name of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide (CID 73346217) is N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide.
What is the SMILES notation for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide?
The canonical SMILES for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide is CC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide?
The InChIKey is RTWXMWUXMPERDK-VWLOTQADSA-N. The full InChI is InChI=1S/C26H26FN3O/c1-18(31)28-17-26(2,3)25(19-7-5-4-6-8-19)20-9-14-24-21(15-20)16-29-30(24)23-12-10-22(27)11-13-23/h4-16,25H,17H2,1-3H3,(H,28,31)/t25-/m0/s1.
What are the key properties of N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide?
N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide has a molecular weight of 415.51 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]acetamide is sourced from PubChem (CID 73346217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).