5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid

C21H19F3N2O6 — CID 141248788

IUPAC5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid
SMILESNC(=O)c1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)c2c(C(=O)O)ccc(C(=O)O)c12
InChIInChI=1S/C21H19F3N2O6/c22-21(23,24)9-1-3-10(4-2-9)26-18(28)12-6-5-11(17(25)27)15-13(19(29)30)7-8-14(16(12)15)20(31)32/h5-10H,1-4H2,(H2,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyHVBXFOGDMAKOQU-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.19
Rot. Bonds5

About 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid

5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid (PubChem CID 141248788) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid
PubChem CID141248788
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid
SMILESNC(=O)c1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)c2c(C(=O)O)ccc(C(=O)O)c12
InChIInChI=1S/C21H19F3N2O6/c22-21(23,24)9-1-3-10(4-2-9)26-18(28)12-6-5-11(17(25)27)15-13(19(29)30)7-8-14(16(12)15)20(31)32/h5-10H,1-4H2,(H2,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyHVBXFOGDMAKOQU-UHFFFAOYSA-N
XLogP3.19
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-formyl-4,8-bis[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1-carboxylic acid
CID 88871083
2-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 61213533
4-amino-N-[4-(trifluoromethyl)cyclohexyl]benzamide;hydrochloride
CID 119701795
2-fluoro-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 80710862
2-chloro-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 60727535
4-[2-(cyclohexylamino)-2-oxoethyl]-8-(cyclohexylcarbamoyl)naphthalene-1,5-dicarboxylic acid
CID 123214250
3,5-dibromo-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 107980263
8-(2-cyclohexylacetyl)-4-(cyclohexylcarbamoyl)-5-methylnaphthalene-1-carboxylic acid
CID 58526808
5-amino-2-(4-cyclopropylpiperazin-1-yl)-4-(methylamino)-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 67978832
4-amino-5-chloro-2-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 119701825
5-bromo-2-chloro-N-[4-(trifluoromethyl)cyclohexyl]pyridine-3-carboxamide
CID 62001027
6-chloro-N-[4-(trifluoromethyl)cyclohexyl]pyridine-2-carboxamide
CID 62233843

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid?
The IUPAC name of 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid (CID 141248788) is 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid.
What is the SMILES notation for 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid?
The canonical SMILES for 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid is NC(=O)c1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)c2c(C(=O)O)ccc(C(=O)O)c12.
What is the InChIKey of 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid?
The InChIKey is HVBXFOGDMAKOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c22-21(23,24)9-1-3-10(4-2-9)26-18(28)12-6-5-11(17(25)27)15-13(19(29)30)7-8-14(16(12)15)20(31)32/h5-10H,1-4H2,(H2,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid?
5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid has a molecular weight of 452.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-8-[[4-(trifluoromethyl)cyclohexyl]carbamoyl]naphthalene-1,4-dicarboxylic acid is sourced from PubChem (CID 141248788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).