6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole

C25H21ClF3N4O4S- — CID 91333222

IUPAC6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole
SMILESCCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1ccncc1CCN(C(=O)Oc1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C25H22ClF3N4O4S/c1-3-23-31-20-12-18(25(27,28)29)19(26)13-22(20)33(23)21-8-10-30-14-16(21)9-11-32(38(35)36)24(34)37-17-6-4-15(2)5-7-17/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,35,36)/p-1
InChIKeyOYNNNHDVMABISG-UHFFFAOYSA-M
MW565.98 g/mol
LogP5.80
Rot. Bonds7

About 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole

6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole (PubChem CID 91333222) has the molecular formula C25H21ClF3N4O4S- and a molecular weight of 565.98 g/mol. Its IUPAC name is 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole
PubChem CID91333222
Molecular FormulaC25H21ClF3N4O4S-
Molecular Weight565.98 g/mol
Exact Mass565.09
IUPAC Name6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole
SMILESCCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1ccncc1CCN(C(=O)Oc1ccc(C)cc1)S(=O)[O-]
InChIInChI=1S/C25H22ClF3N4O4S/c1-3-23-31-20-12-18(25(27,28)29)19(26)13-22(20)33(23)21-8-10-30-14-16(21)9-11-32(38(35)36)24(34)37-17-6-4-15(2)5-7-17/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,35,36)/p-1
InChIKeyOYNNNHDVMABISG-UHFFFAOYSA-M
XLogP5.80
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.98
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole (CID 91333222) is 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole is CCc1nc2cc(C(F)(F)F)c(Cl)cc2n1-c1ccncc1CCN(C(=O)Oc1ccc(C)cc1)S(=O)[O-].
What is the InChIKey of 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole?
The InChIKey is OYNNNHDVMABISG-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22ClF3N4O4S/c1-3-23-31-20-12-18(25(27,28)29)19(26)13-22(20)33(23)21-8-10-30-14-16(21)9-11-32(38(35)36)24(34)37-17-6-4-15(2)5-7-17/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,35,36)/p-1.
What are the key properties of 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole?
6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole has a molecular weight of 565.98 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-1-[3-[2-[(4-methylphenoxy)carbonyl-sulfinatoamino]ethyl]-4-pyridinyl]-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 91333222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).