4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile

C19H20ClF3N4O2 — CID 59850159

IUPAC4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Cl)cc43)CC2)CCOCC1
InChIInChI=1S/C19H20ClF3N4O2/c20-14-10-16-15(9-13(14)19(21,22)23)25-17(28)27(16)12-1-5-26(6-2-12)18(11-24)3-7-29-8-4-18/h9-10,12H,1-8H2,(H,25,28)
InChIKeyCVMPWBNHORFWJX-UHFFFAOYSA-N
MW428.84 g/mol
LogP3.71
Rot. Bonds2

About 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile

4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile (PubChem CID 59850159) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile
PubChem CID59850159
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Name4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile
SMILESN#CC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Cl)cc43)CC2)CCOCC1
InChIInChI=1S/C19H20ClF3N4O2/c20-14-10-16-15(9-13(14)19(21,22)23)25-17(28)27(16)12-1-5-26(6-2-12)18(11-24)3-7-29-8-4-18/h9-10,12H,1-8H2,(H,25,28)
InChIKeyCVMPWBNHORFWJX-UHFFFAOYSA-N
XLogP3.71
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile (CID 59850159) is 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile is N#CC1(N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)c(Cl)cc43)CC2)CCOCC1.
What is the InChIKey of 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile?
The InChIKey is CVMPWBNHORFWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c20-14-10-16-15(9-13(14)19(21,22)23)25-17(28)27(16)12-1-5-26(6-2-12)18(11-24)3-7-29-8-4-18/h9-10,12H,1-8H2,(H,25,28).
What are the key properties of 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile?
4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile has a molecular weight of 428.84 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 59850159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).