N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide

C21H17F3N4O3S — CID 46542490

IUPACN-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(CCNC(=O)c1cccs1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)13-5-6-16-15(11-13)26-20(28(16)12-14-3-1-9-31-14)27-18(29)7-8-25-19(30)17-4-2-10-32-17/h1-6,9-11H,7-8,12H2,(H,25,30)(H,26,27,29)
InChIKeyGHKKGNKFGVYHHI-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.52
Rot. Bonds7

About N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 46542490) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID46542490
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC NameN-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESO=C(CCNC(=O)c1cccs1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)13-5-6-16-15(11-13)26-20(28(16)12-14-3-1-9-31-14)27-18(29)7-8-25-19(30)17-4-2-10-32-17/h1-6,9-11H,7-8,12H2,(H,25,30)(H,26,27,29)
InChIKeyGHKKGNKFGVYHHI-UHFFFAOYSA-N
XLogP4.52
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide (CID 46542490) is N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide is O=C(CCNC(=O)c1cccs1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1.
What is the InChIKey of N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is GHKKGNKFGVYHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c22-21(23,24)13-5-6-16-15(11-13)26-20(28(16)12-14-3-1-9-31-14)27-18(29)7-8-25-19(30)17-4-2-10-32-17/h1-6,9-11H,7-8,12H2,(H,25,30)(H,26,27,29).
What are the key properties of N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 46542490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).