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

C19H20ClF3N4O2 — CID 135386890

IUPAC5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(C(F)(F)F)ncc3Cl)ccc21
InChIInChI=1S/C19H20ClF3N4O2/c1-18(2,29)6-7-27-15-8-11(4-5-14(15)26(3)17(27)28)25-13-9-16(19(21,22)23)24-10-12(13)20/h4-5,8-10,29H,6-7H2,1-3H3,(H,24,25)
InChIKeyULWISBGXOIEZEJ-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.31
Rot. Bonds5

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

5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135386890) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135386890
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Name5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(C(F)(F)F)ncc3Cl)ccc21
InChIInChI=1S/C19H20ClF3N4O2/c1-18(2,29)6-7-27-15-8-11(4-5-14(15)26(3)17(27)28)25-13-9-16(19(21,22)23)24-10-12(13)20/h4-5,8-10,29H,6-7H2,1-3H3,(H,24,25)
InChIKeyULWISBGXOIEZEJ-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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135386890) is 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3cc(C(F)(F)F)ncc3Cl)ccc21.
What is the InChIKey of 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is ULWISBGXOIEZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c1-18(2,29)6-7-27-15-8-11(4-5-14(15)26(3)17(27)28)25-13-9-16(19(21,22)23)24-10-12(13)20/h4-5,8-10,29H,6-7H2,1-3H3,(H,24,25).
What are the key properties of 5-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-(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-[[5-chloro-2-(trifluoromethyl)-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135386890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).