5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one

C27H32F3N5O3 — CID 123936849

IUPAC5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(c4ccc(C(F)(F)F)nc4)CC3)CC1)c(=O)n2C
InChIInChI=1S/C27H32F3N5O3/c1-32-22-9-8-21(38-2)15-23(22)35(26(32)37)17-18-3-5-19(6-4-18)25(36)34-13-11-33(12-14-34)20-7-10-24(31-16-20)27(28,29)30/h7-10,15-16,18-19H,3-6,11-14,17H2,1-2H3
InChIKeyWYYPRNHZBUBYBL-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.92
Rot. Bonds5

About 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one

5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one (PubChem CID 123936849) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
PubChem CID123936849
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(c4ccc(C(F)(F)F)nc4)CC3)CC1)c(=O)n2C
InChIInChI=1S/C27H32F3N5O3/c1-32-22-9-8-21(38-2)15-23(22)35(26(32)37)17-18-3-5-19(6-4-18)25(36)34-13-11-33(12-14-34)20-7-10-24(31-16-20)27(28,29)30/h7-10,15-16,18-19H,3-6,11-14,17H2,1-2H3
InChIKeyWYYPRNHZBUBYBL-UHFFFAOYSA-N
XLogP3.92
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one?
The IUPAC name of 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one (CID 123936849) is 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one.
What is the SMILES notation for 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one?
The canonical SMILES for 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one is COc1ccc2c(c1)n(CC1CCC(C(=O)N3CCN(c4ccc(C(F)(F)F)nc4)CC3)CC1)c(=O)n2C.
What is the InChIKey of 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one?
The InChIKey is WYYPRNHZBUBYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-32-22-9-8-21(38-2)15-23(22)35(26(32)37)17-18-3-5-19(6-4-18)25(36)34-13-11-33(12-14-34)20-7-10-24(31-16-20)27(28,29)30/h7-10,15-16,18-19H,3-6,11-14,17H2,1-2H3.
What are the key properties of 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one?
5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one has a molecular weight of 531.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-methyl-3-[[4-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]cyclohexyl]methyl]benzimidazol-2-one is sourced from PubChem (CID 123936849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).