2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid

C15H18F3NO4 — CID 119226862

IUPAC2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)C2CCCC(C(F)(F)F)C2)cc1C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-8-12(14(21)22)6-11(23-8)7-19-13(20)9-3-2-4-10(5-9)15(16,17)18/h6,9-10H,2-5,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyXNSNVXNOVCAPKO-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.27
Rot. Bonds4

About 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119226862) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119226862
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CNC(=O)C2CCCC(C(F)(F)F)C2)cc1C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-8-12(14(21)22)6-11(23-8)7-19-13(20)9-3-2-4-10(5-9)15(16,17)18/h6,9-10H,2-5,7H2,1H3,(H,19,20)(H,21,22)
InChIKeyXNSNVXNOVCAPKO-UHFFFAOYSA-N
XLogP3.27
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid (CID 119226862) is 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CNC(=O)C2CCCC(C(F)(F)F)C2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is XNSNVXNOVCAPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-8-12(14(21)22)6-11(23-8)7-19-13(20)9-3-2-4-10(5-9)15(16,17)18/h6,9-10H,2-5,7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119226862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).