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

C25H27F2N5 — CID 10670534

IUPAC3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1cccc(CC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C25H27F2N5/c26-21-5-1-3-19(13-21)15-25(27)8-11-31(12-9-25)10-2-4-20-16-28-24-7-6-22(14-23(20)24)32-17-29-30-18-32/h1,3,5-7,13-14,16-18,28H,2,4,8-12,15H2
InChIKeyLPPYLTGGPIRXQL-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.87
Rot. Bonds7

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

3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10670534) has the molecular formula C25H27F2N5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10670534
Molecular FormulaC25H27F2N5
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFc1cccc(CC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIInChI=1S/C25H27F2N5/c26-21-5-1-3-19(13-21)15-25(27)8-11-31(12-9-25)10-2-4-20-16-28-24-7-6-22(14-23(20)24)32-17-29-30-18-32/h1,3,5-7,13-14,16-18,28H,2,4,8-12,15H2
InChIKeyLPPYLTGGPIRXQL-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-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10670534) is 3-[3-[4-fluoro-4-[(3-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-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is Fc1cccc(CC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1.
What is the InChIKey of 3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is LPPYLTGGPIRXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5/c26-21-5-1-3-19(13-21)15-25(27)8-11-31(12-9-25)10-2-4-20-16-28-24-7-6-22(14-23(20)24)32-17-29-30-18-32/h1,3,5-7,13-14,16-18,28H,2,4,8-12,15H2.
What are the key properties of 3-[3-[4-fluoro-4-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[3-[4-fluoro-4-[(3-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-[(3-fluorophenyl)methyl]piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10670534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).