3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C25H27F2N5 — CID 10550857

IUPAC3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccccc1CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C25H27F2N5/c26-23-6-2-1-4-19(23)15-25(27)9-12-31(13-10-25)11-3-5-20-16-28-24-8-7-21(14-22(20)24)32-17-29-30-18-32/h1-2,4,6-8,14,16-18,28H,3,5,9-13,15H2
InChIKeyPGTFTPBMXIPEMW-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.87
Rot. Bonds7

About 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10550857) has the molecular formula C25H27F2N5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10550857
Molecular FormulaC25H27F2N5
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1ccccc1CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIInChI=1S/C25H27F2N5/c26-23-6-2-1-4-19(23)15-25(27)9-12-31(13-10-25)11-3-5-20-16-28-24-8-7-21(14-22(20)24)32-17-29-30-18-32/h1-2,4,6-8,14,16-18,28H,3,5,9-13,15H2
InChIKeyPGTFTPBMXIPEMW-UHFFFAOYSA-N
XLogP4.87
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10550857) is 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is Fc1ccccc1CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1.
What is the InChIKey of 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is PGTFTPBMXIPEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5/c26-23-6-2-1-4-19(23)15-25(27)9-12-31(13-10-25)11-3-5-20-16-28-24-8-7-21(14-22(20)24)32-17-29-30-18-32/h1-2,4,6-8,14,16-18,28H,3,5,9-13,15H2.
What are the key properties of 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 435.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-fluoro-4-[(2-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).