1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one

C24H25F3N6O — CID 121379942

IUPAC1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C24H25F3N6O/c1-30-19-5-3-4-6-20(19)33(23(30)34)18-11-13-32(14-12-18)15-21-28-22(29-31(21)2)16-7-9-17(10-8-16)24(25,26)27/h3-10,18H,11-15H2,1-2H3
InChIKeyAHGMTAXIFSIDHJ-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.99
Rot. Bonds4

About 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one

1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 121379942) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID121379942
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C24H25F3N6O/c1-30-19-5-3-4-6-20(19)33(23(30)34)18-11-13-32(14-12-18)15-21-28-22(29-31(21)2)16-7-9-17(10-8-16)24(25,26)27/h3-10,18H,11-15H2,1-2H3
InChIKeyAHGMTAXIFSIDHJ-UHFFFAOYSA-N
XLogP3.99
TPSA60.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one (CID 121379942) is 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one is Cn1nc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1.
What is the InChIKey of 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is AHGMTAXIFSIDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O/c1-30-19-5-3-4-6-20(19)33(23(30)34)18-11-13-32(14-12-18)15-21-28-22(29-31(21)2)16-7-9-17(10-8-16)24(25,26)27/h3-10,18H,11-15H2,1-2H3.
What are the key properties of 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 470.50 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[[2-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 121379942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).