1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole

C23H24F2N6OS — CID 24630130

IUPAC1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCOc1ccccc1-n1c(SCc2nc3ccccc3n2C(F)F)nnc1N1CCCCC1
InChIInChI=1S/C23H24F2N6OS/c1-32-19-12-6-5-11-18(19)31-22(29-13-7-2-8-14-29)27-28-23(31)33-15-20-26-16-9-3-4-10-17(16)30(20)21(24)25/h3-6,9-12,21H,2,7-8,13-15H2,1H3
InChIKeyNTQQKXMBVVESFM-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.30
Rot. Bonds7

About 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole

1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (PubChem CID 24630130) has the molecular formula C23H24F2N6OS and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
PubChem CID24630130
Molecular FormulaC23H24F2N6OS
Molecular Weight470.55 g/mol
Exact Mass470.17
IUPAC Name1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
SMILESCOc1ccccc1-n1c(SCc2nc3ccccc3n2C(F)F)nnc1N1CCCCC1
InChIInChI=1S/C23H24F2N6OS/c1-32-19-12-6-5-11-18(19)31-22(29-13-7-2-8-14-29)27-28-23(31)33-15-20-26-16-9-3-4-10-17(16)30(20)21(24)25/h3-6,9-12,21H,2,7-8,13-15H2,1H3
InChIKeyNTQQKXMBVVESFM-UHFFFAOYSA-N
XLogP5.30
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The IUPAC name of 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole (CID 24630130) is 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is COc1ccccc1-n1c(SCc2nc3ccccc3n2C(F)F)nnc1N1CCCCC1.
What is the InChIKey of 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
The InChIKey is NTQQKXMBVVESFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6OS/c1-32-19-12-6-5-11-18(19)31-22(29-13-7-2-8-14-29)27-28-23(31)33-15-20-26-16-9-3-4-10-17(16)30(20)21(24)25/h3-6,9-12,21H,2,7-8,13-15H2,1H3.
What are the key properties of 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole?
1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole has a molecular weight of 470.55 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole is sourced from PubChem (CID 24630130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).