N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide

C25H26F6N4O2 — CID 10301936

IUPACN-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide
SMILESCCCCNC(=O)c1c(-c2cccnc2)nc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1CCC
InChIInChI=1S/C25H26F6N4O2/c1-3-5-13-33-22(36)20-19(17-7-6-12-32-15-17)34-21(35(20)14-4-2)16-8-10-18(11-9-16)23(37,24(26,27)28)25(29,30)31/h6-12,15,37H,3-5,13-14H2,1-2H3,(H,33,36)
InChIKeyONTGHAXIJSTZGQ-UHFFFAOYSA-N
MW528.50 g/mol
LogP5.86
Rot. Bonds9

About N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide

N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide (PubChem CID 10301936) has the molecular formula C25H26F6N4O2 and a molecular weight of 528.50 g/mol. Its IUPAC name is N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide
PubChem CID10301936
Molecular FormulaC25H26F6N4O2
Molecular Weight528.50 g/mol
Exact Mass528.20
IUPAC NameN-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide
SMILESCCCCNC(=O)c1c(-c2cccnc2)nc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1CCC
InChIInChI=1S/C25H26F6N4O2/c1-3-5-13-33-22(36)20-19(17-7-6-12-32-15-17)34-21(35(20)14-4-2)16-8-10-18(11-9-16)23(37,24(26,27)28)25(29,30)31/h6-12,15,37H,3-5,13-14H2,1-2H3,(H,33,36)
InChIKeyONTGHAXIJSTZGQ-UHFFFAOYSA-N
XLogP5.86
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide?
The IUPAC name of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide (CID 10301936) is N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide.
What is the SMILES notation for N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide?
The canonical SMILES for N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide is CCCCNC(=O)c1c(-c2cccnc2)nc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)n1CCC.
What is the InChIKey of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide?
The InChIKey is ONTGHAXIJSTZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N4O2/c1-3-5-13-33-22(36)20-19(17-7-6-12-32-15-17)34-21(35(20)14-4-2)16-8-10-18(11-9-16)23(37,24(26,27)28)25(29,30)31/h6-12,15,37H,3-5,13-14H2,1-2H3,(H,33,36).
What are the key properties of N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide?
N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propyl-5-pyridin-3-ylimidazole-4-carboxamide is sourced from PubChem (CID 10301936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).