N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide

C26H30Cl2F3N3O2 — CID 146493876

IUPACN-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide
SMILESCc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(CCC(CCNC=O)C(C)(C)O)c1Cl)n2C
InChIInChI=1S/C26H30Cl2F3N3O2/c1-15-11-18(26(29,30)31)12-21-24(15)33-22(34(21)4)13-19-20(27)8-6-16(23(19)28)5-7-17(25(2,3)36)9-10-32-14-35/h6,8,11-12,14,17,36H,5,7,9-10,13H2,1-4H3,(H,32,35)
InChIKeyQCQKJGGHHOAABL-UHFFFAOYSA-N
MW544.45 g/mol
LogP6.25
Rot. Bonds10

About N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide

N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide (PubChem CID 146493876) has the molecular formula C26H30Cl2F3N3O2 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide.

Molecular Properties

Compound NameN-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide
PubChem CID146493876
Molecular FormulaC26H30Cl2F3N3O2
Molecular Weight544.45 g/mol
Exact Mass543.17
IUPAC NameN-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide
SMILESCc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(CCC(CCNC=O)C(C)(C)O)c1Cl)n2C
InChIInChI=1S/C26H30Cl2F3N3O2/c1-15-11-18(26(29,30)31)12-21-24(15)33-22(34(21)4)13-19-20(27)8-6-16(23(19)28)5-7-17(25(2,3)36)9-10-32-14-35/h6,8,11-12,14,17,36H,5,7,9-10,13H2,1-4H3,(H,32,35)
InChIKeyQCQKJGGHHOAABL-UHFFFAOYSA-N
XLogP6.25
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide?
The IUPAC name of N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide (CID 146493876) is N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide.
What is the SMILES notation for N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide?
The canonical SMILES for N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide is Cc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(CCC(CCNC=O)C(C)(C)O)c1Cl)n2C.
What is the InChIKey of N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide?
The InChIKey is QCQKJGGHHOAABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2F3N3O2/c1-15-11-18(26(29,30)31)12-21-24(15)33-22(34(21)4)13-19-20(27)8-6-16(23(19)28)5-7-17(25(2,3)36)9-10-32-14-35/h6,8,11-12,14,17,36H,5,7,9-10,13H2,1-4H3,(H,32,35).
What are the key properties of N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide?
N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide has a molecular weight of 544.45 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]phenyl]ethyl]-4-hydroxy-4-methylpentyl]formamide is sourced from PubChem (CID 146493876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).