4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol

C22H19F3N6O3 — CID 139564864

IUPAC4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol
SMILESC[C@@H](NC(O)c1cc(C#CCCO)ncn1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/C22H19F3N6O3/c1-12(28-21(33)18-9-14(26-11-27-18)4-2-3-7-32)19-10-17(31-34-19)20-29-15-6-5-13(22(23,24)25)8-16(15)30-20/h5-6,8-12,21,28,32-33H,3,7H2,1H3,(H,29,30)/t12-,21?/m1/s1
InChIKeyKZRXXFKRALBNNN-FXADVQPWSA-N
MW472.43 g/mol
LogP3.10
Rot. Bonds6

About 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol

4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol (PubChem CID 139564864) has the molecular formula C22H19F3N6O3 and a molecular weight of 472.43 g/mol. Its IUPAC name is 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol
PubChem CID139564864
Molecular FormulaC22H19F3N6O3
Molecular Weight472.43 g/mol
Exact Mass472.15
IUPAC Name4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol
SMILESC[C@@H](NC(O)c1cc(C#CCCO)ncn1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1
InChIInChI=1S/C22H19F3N6O3/c1-12(28-21(33)18-9-14(26-11-27-18)4-2-3-7-32)19-10-17(31-34-19)20-29-15-6-5-13(22(23,24)25)8-16(15)30-20/h5-6,8-12,21,28,32-33H,3,7H2,1H3,(H,29,30)/t12-,21?/m1/s1
InChIKeyKZRXXFKRALBNNN-FXADVQPWSA-N
XLogP3.10
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol?
The IUPAC name of 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol (CID 139564864) is 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol is C[C@@H](NC(O)c1cc(C#CCCO)ncn1)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1.
What is the InChIKey of 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol?
The InChIKey is KZRXXFKRALBNNN-FXADVQPWSA-N. The full InChI is InChI=1S/C22H19F3N6O3/c1-12(28-21(33)18-9-14(26-11-27-18)4-2-3-7-32)19-10-17(31-34-19)20-29-15-6-5-13(22(23,24)25)8-16(15)30-20/h5-6,8-12,21,28,32-33H,3,7H2,1H3,(H,29,30)/t12-,21?/m1/s1.
What are the key properties of 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol?
4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol has a molecular weight of 472.43 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[hydroxy-[[(1R)-1-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,2-oxazol-5-yl]ethyl]amino]methyl]pyrimidin-4-yl]but-3-yn-1-ol is sourced from PubChem (CID 139564864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).