2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid

C20H21ClF3NO4 — CID 171848680

IUPAC2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C20H21ClF3NO4/c1-3-17(26)25(14-9-10-16(15(21)11-14)29-20(22,23)24)19(2,18(27)28)12-13-7-5-4-6-8-13/h1,9-11,13H,4-8,12H2,2H3,(H,27,28)
InChIKeyCTBDFYHUALBQRZ-UHFFFAOYSA-N
MW431.84 g/mol
LogP5.02
Rot. Bonds6

About 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid

2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid (PubChem CID 171848680) has the molecular formula C20H21ClF3NO4 and a molecular weight of 431.84 g/mol. Its IUPAC name is 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid
PubChem CID171848680
Molecular FormulaC20H21ClF3NO4
Molecular Weight431.84 g/mol
Exact Mass431.11
IUPAC Name2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid
SMILESC#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C20H21ClF3NO4/c1-3-17(26)25(14-9-10-16(15(21)11-14)29-20(22,23)24)19(2,18(27)28)12-13-7-5-4-6-8-13/h1,9-11,13H,4-8,12H2,2H3,(H,27,28)
InChIKeyCTBDFYHUALBQRZ-UHFFFAOYSA-N
XLogP5.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.84
LogP ≤ 55.02
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 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid?
The IUPAC name of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid (CID 171848680) is 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid?
The canonical SMILES for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid is C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid?
The InChIKey is CTBDFYHUALBQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO4/c1-3-17(26)25(14-9-10-16(15(21)11-14)29-20(22,23)24)19(2,18(27)28)12-13-7-5-4-6-8-13/h1,9-11,13H,4-8,12H2,2H3,(H,27,28).
What are the key properties of 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid?
2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid has a molecular weight of 431.84 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-cyclohexyl-2-methylpropanoic acid is sourced from PubChem (CID 171848680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).