N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C22H20F4N6O2 — CID 129052333

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(C(F)(F)F)cccc3[nH]2)n1
InChIInChI=1S/C22H20F4N6O2/c23-14-4-2-8-28-16(14)11-29-21(33)17-12-34-19(31-17)7-10-27-9-6-18-30-15-5-1-3-13(20(15)32-18)22(24,25)26/h1-5,8,12,27H,6-7,9-11H2,(H,29,33)(H,30,32)
InChIKeyJGGBRWHPNILALE-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.41
Rot. Bonds9

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 129052333) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID129052333
Molecular FormulaC22H20F4N6O2
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(C(F)(F)F)cccc3[nH]2)n1
InChIInChI=1S/C22H20F4N6O2/c23-14-4-2-8-28-16(14)11-29-21(33)17-12-34-19(31-17)7-10-27-9-6-18-30-15-5-1-3-13(20(15)32-18)22(24,25)26/h1-5,8,12,27H,6-7,9-11H2,(H,29,33)(H,30,32)
InChIKeyJGGBRWHPNILALE-UHFFFAOYSA-N
XLogP3.41
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 129052333) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3c(C(F)(F)F)cccc3[nH]2)n1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JGGBRWHPNILALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O2/c23-14-4-2-8-28-16(14)11-29-21(33)17-12-34-19(31-17)7-10-27-9-6-18-30-15-5-1-3-13(20(15)32-18)22(24,25)26/h1-5,8,12,27H,6-7,9-11H2,(H,29,33)(H,30,32).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 476.43 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129052333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).