1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone

C34H24F6N8O4 — CID 158399616

IUPAC1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)C(F)(F)F)ccc21.Cn1c(Nc2nc3ccccc3o2)nc2cc(C(O)C(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N4O2.C17H11F3N4O2/c2*1-24-12-7-6-9(14(25)17(18,19)20)8-11(12)21-15(24)23-16-22-10-4-2-3-5-13(10)26-16/h2-8,14,25H,1H3,(H,21,22,23);2-8H,1H3,(H,21,22,23)
InChIKeyGXYFNLKXKKTFDS-UHFFFAOYSA-N
MW722.61 g/mol
LogP8.26
Rot. Bonds6

About 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone

1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 158399616) has the molecular formula C34H24F6N8O4 and a molecular weight of 722.61 g/mol. Its IUPAC name is 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
PubChem CID158399616
Molecular FormulaC34H24F6N8O4
Molecular Weight722.61 g/mol
Exact Mass722.18
IUPAC Name1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)C(F)(F)F)ccc21.Cn1c(Nc2nc3ccccc3o2)nc2cc(C(O)C(F)(F)F)ccc21
InChIInChI=1S/C17H13F3N4O2.C17H11F3N4O2/c2*1-24-12-7-6-9(14(25)17(18,19)20)8-11(12)21-15(24)23-16-22-10-4-2-3-5-13(10)26-16/h2-8,14,25H,1H3,(H,21,22,23);2-8H,1H3,(H,21,22,23)
InChIKeyGXYFNLKXKKTFDS-UHFFFAOYSA-N
XLogP8.26
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.61
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[(2E)-4-{5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-methoxy-1H-benzimidazole-5-carboxamide
CID 153624047
N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 155786959
US20240051952, Example 66
CID 155083574
US20240051952, Example 130
CID 155083591
US20240051952, Example 139
CID 155083604
US20240051952, Example 62
CID 155083614
US20240051952, Example 31
CID 155083648
US20240051952, Example 47
CID 155083651
US20240051952, Example 72
CID 155083654
US20240051952, Example 42
CID 155083656
US20240051952, Example 36
CID 155083670
US20240051952, Example 117
CID 155083679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone (CID 158399616) is 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone is Cn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)C(F)(F)F)ccc21.Cn1c(Nc2nc3ccccc3o2)nc2cc(C(O)C(F)(F)F)ccc21.
What is the InChIKey of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is GXYFNLKXKKTFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2.C17H11F3N4O2/c2*1-24-12-7-6-9(14(25)17(18,19)20)8-11(12)21-15(24)23-16-22-10-4-2-3-5-13(10)26-16/h2-8,14,25H,1H3,(H,21,22,23);2-8H,1H3,(H,21,22,23).
What are the key properties of 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone?
1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 722.61 g/mol, XLogP of 8.26, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanol;1-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 158399616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).