2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid

C28H39ClF3NO4Si — CID 171848917

IUPAC2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid
SMILESCC(C)[Si](C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C28H39ClF3NO4Si/c1-18(2)38(19(3)4,20(5)6)16-15-25(34)33(27(7,26(35)36)21-11-9-8-10-12-21)22-13-14-24(23(29)17-22)37-28(30,31)32/h13-14,17-21H,8-12H2,1-7H3,(H,35,36)
InChIKeyCSENZFKZQRMJDA-UHFFFAOYSA-N
MW574.16 g/mol
LogP8.22
Rot. Bonds8

About 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid

2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid (PubChem CID 171848917) has the molecular formula C28H39ClF3NO4Si and a molecular weight of 574.16 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid
PubChem CID171848917
Molecular FormulaC28H39ClF3NO4Si
Molecular Weight574.16 g/mol
Exact Mass573.23
IUPAC Name2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid
SMILESCC(C)[Si](C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)C1CCCCC1)(C(C)C)C(C)C
InChIInChI=1S/C28H39ClF3NO4Si/c1-18(2)38(19(3)4,20(5)6)16-15-25(34)33(27(7,26(35)36)21-11-9-8-10-12-21)22-13-14-24(23(29)17-22)37-28(30,31)32/h13-14,17-21H,8-12H2,1-7H3,(H,35,36)
InChIKeyCSENZFKZQRMJDA-UHFFFAOYSA-N
XLogP8.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.16
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid?
The IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid (CID 171848917) is 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid is CC(C)[Si](C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C(C)(C(=O)O)C1CCCCC1)(C(C)C)C(C)C.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid?
The InChIKey is CSENZFKZQRMJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClF3NO4Si/c1-18(2)38(19(3)4,20(5)6)16-15-25(34)33(27(7,26(35)36)21-11-9-8-10-12-21)22-13-14-24(23(29)17-22)37-28(30,31)32/h13-14,17-21H,8-12H2,1-7H3,(H,35,36).
What are the key properties of 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid?
2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid has a molecular weight of 574.16 g/mol, XLogP of 8.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]-2-cyclohexylpropanoic acid is sourced from PubChem (CID 171848917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).