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

C21H20F3N5O6 — CID 155083651

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-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)CO)ccc21
InChIInChI=1S/C21H20F3N5O6/c1-29-15-5-2-11(17(33)28-20(8-30,9-31)10-32)6-14(15)25-18(29)27-19-26-13-4-3-12(7-16(13)34-19)35-21(22,23)24/h2-7,30-32H,8-10H2,1H3,(H,28,33)(H,25,26,27)
InChIKeyOSUPOONJIYMODL-UHFFFAOYSA-N
MW495.41 g/mol
LogP1.80
Rot. Bonds8

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

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083651) has the molecular formula C21H20F3N5O6 and a molecular weight of 495.41 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083651
Molecular FormulaC21H20F3N5O6
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-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)CO)ccc21
InChIInChI=1S/C21H20F3N5O6/c1-29-15-5-2-11(17(33)28-20(8-30,9-31)10-32)6-14(15)25-18(29)27-19-26-13-4-3-12(7-16(13)34-19)35-21(22,23)24/h2-7,30-32H,8-10H2,1H3,(H,28,33)(H,25,26,27)
InChIKeyOSUPOONJIYMODL-UHFFFAOYSA-N
XLogP1.80
TPSA154.90 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083651) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-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-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-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)CO)ccc21.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is OSUPOONJIYMODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O6/c1-29-15-5-2-11(17(33)28-20(8-30,9-31)10-32)6-14(15)25-18(29)27-19-26-13-4-3-12(7-16(13)34-19)35-21(22,23)24/h2-7,30-32H,8-10H2,1H3,(H,28,33)(H,25,26,27).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 495.41 g/mol, XLogP of 1.80, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).