N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C20H18F3N5O5 — CID 155083766

IUPACN-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NC(CO)CO)ccc21
InChIInChI=1S/C20H18F3N5O5/c1-28-15-5-2-10(17(31)24-11(8-29)9-30)6-14(15)25-18(28)27-19-26-13-4-3-12(7-16(13)32-19)33-20(21,22)23/h2-7,11,29-30H,8-9H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyGVKQMHNRUSNBSR-UHFFFAOYSA-N
MW465.39 g/mol
LogP2.44
Rot. Bonds7

About N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083766) has the molecular formula C20H18F3N5O5 and a molecular weight of 465.39 g/mol. Its IUPAC name is N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083766
Molecular FormulaC20H18F3N5O5
Molecular Weight465.39 g/mol
Exact Mass465.13
IUPAC NameN-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NC(CO)CO)ccc21
InChIInChI=1S/C20H18F3N5O5/c1-28-15-5-2-10(17(31)24-11(8-29)9-30)6-14(15)25-18(28)27-19-26-13-4-3-12(7-16(13)32-19)33-20(21,22)23/h2-7,11,29-30H,8-9H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyGVKQMHNRUSNBSR-UHFFFAOYSA-N
XLogP2.44
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.39
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083766) is N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)NC(CO)CO)ccc21.
What is the InChIKey of N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is GVKQMHNRUSNBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O5/c1-28-15-5-2-10(17(31)24-11(8-29)9-30)6-14(15)25-18(28)27-19-26-13-4-3-12(7-16(13)32-19)33-20(21,22)23/h2-7,11,29-30H,8-9H2,1H3,(H,24,31)(H,25,26,27).
What are the key properties of N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 465.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxypropan-2-yl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).