1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one

C27H30F3N5O — CID 121379944

IUPAC1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C27H30F3N5O/c1-3-6-21-22(32-25(31-21)18-9-11-19(12-10-18)27(28,29)30)17-34-15-13-20(14-16-34)35-24-8-5-4-7-23(24)33(2)26(35)36/h4-5,7-12,20H,3,6,13-17H2,1-2H3,(H,31,32)
InChIKeyPCDYHFBXEJZNNS-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.54
Rot. Bonds6

About 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one

1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 121379944) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID121379944
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C27H30F3N5O/c1-3-6-21-22(32-25(31-21)18-9-11-19(12-10-18)27(28,29)30)17-34-15-13-20(14-16-34)35-24-8-5-4-7-23(24)33(2)26(35)36/h4-5,7-12,20H,3,6,13-17H2,1-2H3,(H,31,32)
InChIKeyPCDYHFBXEJZNNS-UHFFFAOYSA-N
XLogP5.54
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one (CID 121379944) is 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one is CCCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1.
What is the InChIKey of 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is PCDYHFBXEJZNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-3-6-21-22(32-25(31-21)18-9-11-19(12-10-18)27(28,29)30)17-34-15-13-20(14-16-34)35-24-8-5-4-7-23(24)33(2)26(35)36/h4-5,7-12,20H,3,6,13-17H2,1-2H3,(H,31,32).
What are the key properties of 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one?
1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 497.57 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[[4-propyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]methyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 121379944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).