2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone

C25H26F2N6O — CID 18791180

IUPAC2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone
SMILESO=C(N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(F)(F)c1ccccc1
InChIInChI=1S/C25H26F2N6O/c26-25(27,20-6-2-1-3-7-20)24(34)32-13-11-31(12-14-32)10-4-5-19-16-28-23-9-8-21(15-22(19)23)33-17-29-30-18-33/h1-3,6-9,15-18,28H,4-5,10-14H2
InChIKeyBPEYBIQFWZMJER-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.62
Rot. Bonds7

About 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone

2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone (PubChem CID 18791180) has the molecular formula C25H26F2N6O and a molecular weight of 464.52 g/mol. Its IUPAC name is 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone
PubChem CID18791180
Molecular FormulaC25H26F2N6O
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone
SMILESO=C(N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(F)(F)c1ccccc1
InChIInChI=1S/C25H26F2N6O/c26-25(27,20-6-2-1-3-7-20)24(34)32-13-11-31(12-14-32)10-4-5-19-16-28-23-9-8-21(15-22(19)23)33-17-29-30-18-33/h1-3,6-9,15-18,28H,4-5,10-14H2
InChIKeyBPEYBIQFWZMJER-UHFFFAOYSA-N
XLogP3.62
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 10837583
methyl (2S)-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetate
CID 67655103
N,N-dimethyl-2-phenyl-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]acetamide
CID 10719202
3-[3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10644750
3-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]amino]propan-1-ol
CID 70104878
3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10741528
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579
4-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]benzonitrile
CID 18975330
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-ol
CID 54080331
(2R)-2-phenyl-2-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-yl]methylamino]ethanol
CID 10766321
3-[3-[4-benzyl-5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole;oxalic acid
CID 18791733
3-[3-[4-fluoro-4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10647181

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone (CID 18791180) is 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone is O=C(N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(F)(F)c1ccccc1.
What is the InChIKey of 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone?
The InChIKey is BPEYBIQFWZMJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O/c26-25(27,20-6-2-1-3-7-20)24(34)32-13-11-31(12-14-32)10-4-5-19-16-28-23-9-8-21(15-22(19)23)33-17-29-30-18-33/h1-3,6-9,15-18,28H,4-5,10-14H2.
What are the key properties of 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone?
2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone has a molecular weight of 464.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-phenyl-1-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 18791180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).