3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C25H27F2N5O — CID 10671315

IUPAC3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C25H27F2N5O/c26-25(27,16-31-10-8-22(9-11-31)33-15-19-4-2-1-3-5-19)13-20-14-28-24-7-6-21(12-23(20)24)32-17-29-30-18-32/h1-7,12,14,17-18,22,28H,8-11,13,15-16H2
InChIKeyOZJBTWVMOLMZSS-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.61
Rot. Bonds8

About 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10671315) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10671315
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C25H27F2N5O/c26-25(27,16-31-10-8-22(9-11-31)33-15-19-4-2-1-3-5-19)13-20-14-28-24-7-6-21(12-23(20)24)32-17-29-30-18-32/h1-7,12,14,17-18,22,28H,8-11,13,15-16H2
InChIKeyOZJBTWVMOLMZSS-UHFFFAOYSA-N
XLogP4.61
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole with MolForge

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Related Compounds

L-775,606
CID 6426760
L-772,405
CID 9847194
3-[3-(4-Benzyl-4-fluoro-piperidin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 9844873
3-[3-(4-Benzyl-piperidin-1-yl)-2-fluoro-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 10341917
3-[3-(4-Benzyl-piperidin-1-yl)-propyl]-5-[1,2,4]triazol-4-yl-1H-indole
CID 18975369
3-(3-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-propyl)-5-[1,2,4]triazol-4-yl-1H-indole
CID 6426761
3-(3-{4-Fluoro-4-[2-(3-fluoro-phenyl)-ethyl]-piperidin-1-yl}-propyl)-5-[1,2,4]triazol-4-yl-1H-indole
CID 10503687
3-(3-{4-[2-(3,5-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-propyl)-5-[1,2,4]triazol-4-yl-1H-indole
CID 10503731
3-(3-{4-[2-(2-Fluoro-phenyl)-ethyl]-piperazin-1-yl}-propyl)-5-[1,2,4]triazol-4-yl-1H-indole
CID 10526736
(1R,2R)-1-Phenyl-1-{1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-ylamino}-propan-2-ol
CID 10527882
3-{3-[4-Fluoro-4-(2-fluoro-benzyl)-piperidin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10550857
3-{3-[4-Fluoro-4-(2-phenyl-propyl)-piperidin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10551328

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10671315) is 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1.
What is the InChIKey of 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is OZJBTWVMOLMZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c26-25(27,16-31-10-8-22(9-11-31)33-15-19-4-2-1-3-5-19)13-20-14-28-24-7-6-21(12-23(20)24)32-17-29-30-18-32/h1-7,12,14,17-18,22,28H,8-11,13,15-16H2.
What are the key properties of 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 451.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoro-3-(4-phenylmethoxypiperidin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10671315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).