1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one

C26H30F3N5O2 — CID 123770507

IUPAC1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
SMILESCn1c(=O)n(CC2CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H30F3N5O2/c1-31-22-7-6-20(26(27,28)29)16-23(22)34(25(31)36)17-18-2-4-19(5-3-18)24(35)33-14-12-32(13-15-33)21-8-10-30-11-9-21/h6-11,16,18-19H,2-5,12-15,17H2,1H3
InChIKeyFUIRXNNPTAEGSE-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.91
Rot. Bonds4

About 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one

1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one (PubChem CID 123770507) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
PubChem CID123770507
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Name1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one
SMILESCn1c(=O)n(CC2CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C26H30F3N5O2/c1-31-22-7-6-20(26(27,28)29)16-23(22)34(25(31)36)17-18-2-4-19(5-3-18)24(35)33-14-12-32(13-15-33)21-8-10-30-11-9-21/h6-11,16,18-19H,2-5,12-15,17H2,1H3
InChIKeyFUIRXNNPTAEGSE-UHFFFAOYSA-N
XLogP3.91
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one (CID 123770507) is 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one is Cn1c(=O)n(CC2CCC(C(=O)N3CCN(c4ccncc4)CC3)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one?
The InChIKey is FUIRXNNPTAEGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-31-22-7-6-20(26(27,28)29)16-23(22)34(25(31)36)17-18-2-4-19(5-3-18)24(35)33-14-12-32(13-15-33)21-8-10-30-11-9-21/h6-11,16,18-19H,2-5,12-15,17H2,1H3.
What are the key properties of 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one?
1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one has a molecular weight of 501.55 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)benzimidazol-2-one is sourced from PubChem (CID 123770507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).