1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid

C19H19ClF3NO4 — CID 171849105

IUPAC1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C19H19ClF3NO4/c1-4-15(25)24(18(17(26)27)7-5-6-11(2)10-18)13-8-12(3)16(14(20)9-13)28-19(21,22)23/h1,8-9,11H,5-7,10H2,2-3H3,(H,26,27)
InChIKeyGLBQQTAYAUXDRH-UHFFFAOYSA-N
MW417.81 g/mol
LogP4.55
Rot. Bonds4

About 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid

1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 171849105) has the molecular formula C19H19ClF3NO4 and a molecular weight of 417.81 g/mol. Its IUPAC name is 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID171849105
Molecular FormulaC19H19ClF3NO4
Molecular Weight417.81 g/mol
Exact Mass417.10
IUPAC Name1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C19H19ClF3NO4/c1-4-15(25)24(18(17(26)27)7-5-6-11(2)10-18)13-8-12(3)16(14(20)9-13)28-19(21,22)23/h1,8-9,11H,5-7,10H2,2-3H3,(H,26,27)
InChIKeyGLBQQTAYAUXDRH-UHFFFAOYSA-N
XLogP4.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid (CID 171849105) is 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid is C#CC(=O)N(c1cc(C)c(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is GLBQQTAYAUXDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO4/c1-4-15(25)24(18(17(26)27)7-5-6-11(2)10-18)13-8-12(3)16(14(20)9-13)28-19(21,22)23/h1,8-9,11H,5-7,10H2,2-3H3,(H,26,27).
What are the key properties of 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid?
1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 417.81 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 171849105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).