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

C20H18F3N5O4 — CID 155083730

IUPACN-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCC(O)CO)ccc21
InChIInChI=1S/C20H18F3N5O4/c1-28-15-5-2-10(17(31)24-8-12(30)9-29)6-14(15)25-18(28)27-19-26-13-4-3-11(20(21,22)23)7-16(13)32-19/h2-7,12,29-30H,8-9H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyIZARHGMJBOSKRO-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.56
Rot. Bonds6

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

N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083730) has the molecular formula C20H18F3N5O4 and a molecular weight of 449.39 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083730
Molecular FormulaC20H18F3N5O4
Molecular Weight449.39 g/mol
Exact Mass449.13
IUPAC NameN-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCC(O)CO)ccc21
InChIInChI=1S/C20H18F3N5O4/c1-28-15-5-2-10(17(31)24-8-12(30)9-29)6-14(15)25-18(28)27-19-26-13-4-3-11(20(21,22)23)7-16(13)32-19/h2-7,12,29-30H,8-9H2,1H3,(H,24,31)(H,25,26,27)
InChIKeyIZARHGMJBOSKRO-UHFFFAOYSA-N
XLogP2.56
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083730) is N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(C(F)(F)F)cc3o2)nc2cc(C(=O)NCC(O)CO)ccc21.
What is the InChIKey of N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is IZARHGMJBOSKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4/c1-28-15-5-2-10(17(31)24-8-12(30)9-29)6-14(15)25-18(28)27-19-26-13-4-3-11(20(21,22)23)7-16(13)32-19/h2-7,12,29-30H,8-9H2,1H3,(H,24,31)(H,25,26,27).
What are the key properties of N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 449.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).