1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine

C30H38F3N3O3S — CID 158799796

IUPAC1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
SMILESCCCCCCCCCCNCc1cccs1.CCn1c(C(=O)O)nc2cc(-c3ccoc3)cc(C(F)(F)F)c21
InChIInChI=1S/C15H11F3N2O3.C15H27NS/c1-2-20-12-10(15(16,17)18)5-9(8-3-4-23-7-8)6-11(12)19-13(20)14(21)22;1-2-3-4-5-6-7-8-9-12-16-14-15-11-10-13-17-15/h3-7H,2H2,1H3,(H,21,22);10-11,13,16H,2-9,12,14H2,1H3
InChIKeyITIJTTLQEWNRLQ-UHFFFAOYSA-N
MW577.71 g/mol
LogP9.01
Rot. Bonds14

About 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine

1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine (PubChem CID 158799796) has the molecular formula C30H38F3N3O3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine.

Molecular Properties

Compound Name1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
PubChem CID158799796
Molecular FormulaC30H38F3N3O3S
Molecular Weight577.71 g/mol
Exact Mass577.26
IUPAC Name1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
SMILESCCCCCCCCCCNCc1cccs1.CCn1c(C(=O)O)nc2cc(-c3ccoc3)cc(C(F)(F)F)c21
InChIInChI=1S/C15H11F3N2O3.C15H27NS/c1-2-20-12-10(15(16,17)18)5-9(8-3-4-23-7-8)6-11(12)19-13(20)14(21)22;1-2-3-4-5-6-7-8-9-12-16-14-15-11-10-13-17-15/h3-7H,2H2,1H3,(H,21,22);10-11,13,16H,2-9,12,14H2,1H3
InChIKeyITIJTTLQEWNRLQ-UHFFFAOYSA-N
XLogP9.01
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-8-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine
CID 158715094
3-chloro-6-(furan-3-yl)-N-(thiophen-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 25189938
3-chloro-6-(furan-2-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;N-(furan-3-ylmethyl)decan-1-amine
CID 160653860
6-(furan-3-yl)-3-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 162600792
3-chloro-6-(furan-3-yl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid;morpholin-4-yl-[3-(nonylamino)azetidin-1-yl]methanone
CID 158429513
N'-propan-2-yl-N-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 61151397
3-ethylsulfonyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 65092881
1-[[5-(furan-3-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 122162911
6-methyl-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 16669171
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-butylsulfonyl-N-(thiophen-2-ylmethyl)ethanamine
CID 106512489
N-butyl-5-thiophen-2-ylpentan-1-amine
CID 83980454

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?
The IUPAC name of 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine (CID 158799796) is 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine.
What is the SMILES notation for 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?
The canonical SMILES for 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine is CCCCCCCCCCNCc1cccs1.CCn1c(C(=O)O)nc2cc(-c3ccoc3)cc(C(F)(F)F)c21.
What is the InChIKey of 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?
The InChIKey is ITIJTTLQEWNRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3.C15H27NS/c1-2-20-12-10(15(16,17)18)5-9(8-3-4-23-7-8)6-11(12)19-13(20)14(21)22;1-2-3-4-5-6-7-8-9-12-16-14-15-11-10-13-17-15/h3-7H,2H2,1H3,(H,21,22);10-11,13,16H,2-9,12,14H2,1H3.
What are the key properties of 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine?
1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine has a molecular weight of 577.71 g/mol, XLogP of 9.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(furan-3-yl)-7-(trifluoromethyl)benzimidazole-2-carboxylic acid;N-(thiophen-2-ylmethyl)decan-1-amine is sourced from PubChem (CID 158799796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).