5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C19H20ClF3N4O2 — CID 135386858

IUPAC5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C(F)(F)F)ccc21
InChIInChI=1S/C19H20ClF3N4O2/c1-18(2,29)7-9-27-14-10-11(4-5-13(14)26(3)17(27)28)25-12-6-8-24-16(20)15(12)19(21,22)23/h4-6,8,10,29H,7,9H2,1-3H3,(H,24,25)
InChIKeyUWTAOBRHGWAOBW-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.31
Rot. Bonds5

About 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386858) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386858
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Name5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C(F)(F)F)ccc21
InChIInChI=1S/C19H20ClF3N4O2/c1-18(2,29)7-9-27-14-10-11(4-5-13(14)26(3)17(27)28)25-12-6-8-24-16(20)15(12)19(21,22)23/h4-6,8,10,29H,7,9H2,1-3H3,(H,24,25)
InChIKeyUWTAOBRHGWAOBW-UHFFFAOYSA-N
XLogP4.31
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386858) is 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3ccnc(Cl)c3C(F)(F)F)ccc21.
What is the InChIKey of 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is UWTAOBRHGWAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c1-18(2,29)7-9-27-14-10-11(4-5-13(14)26(3)17(27)28)25-12-6-8-24-16(20)15(12)19(21,22)23/h4-6,8,10,29H,7,9H2,1-3H3,(H,24,25).
What are the key properties of 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 428.84 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-3-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).