4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol

C32H45F2N3O2 — CID 151246236

IUPAC4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol
SMILESCC(C)(C)CCCCCCCCCCCOCn1cc(CC(F)F)nc1-c1ccc(-c2ccc(O)cc2)nc1
InChIInChI=1S/C32H45F2N3O2/c1-32(2,3)19-11-9-7-5-4-6-8-10-12-20-39-24-37-23-27(21-30(33)34)36-31(37)26-15-18-29(35-22-26)25-13-16-28(38)17-14-25/h13-18,22-23,30,38H,4-12,19-21,24H2,1-3H3
InChIKeyNRJDDGGUCWNVNC-UHFFFAOYSA-N
MW541.73 g/mol
LogP9.05
Rot. Bonds17

About 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol

4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol (PubChem CID 151246236) has the molecular formula C32H45F2N3O2 and a molecular weight of 541.73 g/mol. Its IUPAC name is 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol
PubChem CID151246236
Molecular FormulaC32H45F2N3O2
Molecular Weight541.73 g/mol
Exact Mass541.35
IUPAC Name4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol
SMILESCC(C)(C)CCCCCCCCCCCOCn1cc(CC(F)F)nc1-c1ccc(-c2ccc(O)cc2)nc1
InChIInChI=1S/C32H45F2N3O2/c1-32(2,3)19-11-9-7-5-4-6-8-10-12-20-39-24-37-23-27(21-30(33)34)36-31(37)26-15-18-29(35-22-26)25-13-16-28(38)17-14-25/h13-18,22-23,30,38H,4-12,19-21,24H2,1-3H3
InChIKeyNRJDDGGUCWNVNC-UHFFFAOYSA-N
XLogP9.05
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sb-202190
CID 5169
4-Imidazo[1,2-a]pyridin-2-yl-phenol
CID 16682232
4-[3-(Cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenol
CID 856590
4-[[5-(4-Fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]methyl]phenol
CID 11347754
1,1,1,3,3,3-hexafluoro-2-(4-(5-(hydroxymethyl)-2-(pyridin-4-yl)-1H-imidazol-1-yl)phenyl)propan-2-ol
CID 44407263
5-Imidazol-1-ylmethyl-2-(4-methoxy-phenyl)pyridine
CID 44456190
3-[8-Morpholin-4-yl-2-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl]phenol
CID 56966840
4-[3-[4-(Dimethylamino)phenyl]imidazo[1,2-a]pyrazin-6-yl]phenol
CID 117769710
4-(2-Phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)-phenol
CID 135513879
2-Fluoro-4-(5-imidazol-1-ylmethyl-pyridin-2-yl)-phenol
CID 136008115
4-[4-(3-methylphenyl)-5-pyridin-4-yl-1H-imidazol-2-yl]phenol
CID 136242884
US10513523, Example 83
CID 137053640

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol?
The IUPAC name of 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol (CID 151246236) is 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol.
What is the SMILES notation for 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol?
The canonical SMILES for 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol is CC(C)(C)CCCCCCCCCCCOCn1cc(CC(F)F)nc1-c1ccc(-c2ccc(O)cc2)nc1.
What is the InChIKey of 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol?
The InChIKey is NRJDDGGUCWNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F2N3O2/c1-32(2,3)19-11-9-7-5-4-6-8-10-12-20-39-24-37-23-27(21-30(33)34)36-31(37)26-15-18-29(35-22-26)25-13-16-28(38)17-14-25/h13-18,22-23,30,38H,4-12,19-21,24H2,1-3H3.
What are the key properties of 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol?
4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol has a molecular weight of 541.73 g/mol, XLogP of 9.05, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2,2-difluoroethyl)-1-(12,12-dimethyltridecoxymethyl)imidazol-2-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 151246236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).