N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

C21H17F3N4O3S — CID 43050540

IUPACN-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)s1
InChIInChI=1S/C21H17F3N4O3S/c1-12-4-7-17(32-12)19(30)25-10-18(29)27-20-26-15-9-13(21(22,23)24)5-6-16(15)28(20)11-14-3-2-8-31-14/h2-9H,10-11H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyOMRUGJNJEDBDSP-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.43
Rot. Bonds6

About N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide (PubChem CID 43050540) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
PubChem CID43050540
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC NameN-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCC(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)s1
InChIInChI=1S/C21H17F3N4O3S/c1-12-4-7-17(32-12)19(30)25-10-18(29)27-20-26-15-9-13(21(22,23)24)5-6-16(15)28(20)11-14-3-2-8-31-14/h2-9H,10-11H2,1H3,(H,25,30)(H,26,27,29)
InChIKeyOMRUGJNJEDBDSP-UHFFFAOYSA-N
XLogP4.43
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide (CID 43050540) is N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCC(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)s1.
What is the InChIKey of N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is OMRUGJNJEDBDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c1-12-4-7-17(32-12)19(30)25-10-18(29)27-20-26-15-9-13(21(22,23)24)5-6-16(15)28(20)11-14-3-2-8-31-14/h2-9H,10-11H2,1H3,(H,25,30)(H,26,27,29).
What are the key properties of N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide?
N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-2-oxoethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 43050540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).