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

C25H27F2N5O — CID 10694895

IUPAC3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(COc2ccccc2)CC1
InChIInChI=1S/C25H27F2N5O/c26-25(27,16-31-10-8-19(9-11-31)15-33-22-4-2-1-3-5-22)13-20-14-28-24-7-6-21(12-23(20)24)32-17-29-30-18-32/h1-7,12,14,17-19,28H,8-11,13,15-16H2
InChIKeyPQKNFAWAMLXULV-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.72
Rot. Bonds8

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

3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10694895) has the molecular formula C25H27F2N5O and a molecular weight of 451.52 g/mol. Its IUPAC name is 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10694895
Molecular FormulaC25H27F2N5O
Molecular Weight451.52 g/mol
Exact Mass451.22
IUPAC Name3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESFC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(COc2ccccc2)CC1
InChIInChI=1S/C25H27F2N5O/c26-25(27,16-31-10-8-19(9-11-31)15-33-22-4-2-1-3-5-22)13-20-14-28-24-7-6-21(12-23(20)24)32-17-29-30-18-32/h1-7,12,14,17-19,28H,8-11,13,15-16H2
InChIKeyPQKNFAWAMLXULV-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10694895) is 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(COc2ccccc2)CC1.
What is the InChIKey of 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is PQKNFAWAMLXULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O/c26-25(27,16-31-10-8-19(9-11-31)15-33-22-4-2-1-3-5-22)13-20-14-28-24-7-6-21(12-23(20)24)32-17-29-30-18-32/h1-7,12,14,17-19,28H,8-11,13,15-16H2.
What are the key properties of 3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[2,2-difluoro-3-[4-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 451.52 g/mol, XLogP of 4.72, 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-(phenoxymethyl)piperidin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10694895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).