5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one

C19H15ClF3N3O — CID 22114865

IUPAC5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one
SMILESC#CCn1c(=O)n(C(C)C)c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C19H15ClF3N3O/c1-4-7-25-16-8-12(5-6-15(16)26(11(2)3)18(25)27)17-14(20)9-13(10-24-17)19(21,22)23/h1,5-6,8-11H,7H2,2-3H3
InChIKeyMWIIEAHNHIDVGR-UHFFFAOYSA-N
MW393.80 g/mol
LogP4.75
Rot. Bonds3

About 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one

5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one (PubChem CID 22114865) has the molecular formula C19H15ClF3N3O and a molecular weight of 393.80 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one
PubChem CID22114865
Molecular FormulaC19H15ClF3N3O
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one
SMILESC#CCn1c(=O)n(C(C)C)c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C19H15ClF3N3O/c1-4-7-25-16-8-12(5-6-15(16)26(11(2)3)18(25)27)17-14(20)9-13(10-24-17)19(21,22)23/h1,5-6,8-11H,7H2,2-3H3
InChIKeyMWIIEAHNHIDVGR-UHFFFAOYSA-N
XLogP4.75
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl chloride
CID 19068751
2-chloro-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68945828
4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
CID 67658219
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585663
5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile
CID 103595987
2-[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]-N-ethoxy-2-oxoacetamide
CID 152542515
N-but-3-yn-2-yl-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 114382946
N'-[5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanophenyl]-N'-(ethylsulfonylamino)ethanesulfonohydrazide
CID 150719647
5-methyl-1-propan-2-yl-2-[4-(trifluoromethyl)phenyl]imidazole
CID 19430211
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
CID 3252119
2-but-3-ynyl-3-chloro-5-(trifluoromethyl)pyridine
CID 166452013
[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]phenyl]sulfonylamino] propanoate
CID 67658414

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one?
The IUPAC name of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one (CID 22114865) is 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one is C#CCn1c(=O)n(C(C)C)c2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one?
The InChIKey is MWIIEAHNHIDVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O/c1-4-7-25-16-8-12(5-6-15(16)26(11(2)3)18(25)27)17-14(20)9-13(10-24-17)19(21,22)23/h1,5-6,8-11H,7H2,2-3H3.
What are the key properties of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one?
5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one has a molecular weight of 393.80 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-propan-2-yl-3-prop-2-ynylbenzimidazol-2-one is sourced from PubChem (CID 22114865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).