1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid

C26H35ClF3NO4Si — CID 171849148

About 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid

1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid (PubChem CID 171849148) has the molecular formula C26H35ClF3NO4Si and a molecular weight of 546.10 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid
• PubChem CID: 171849148
• Molecular Formula: C26H35ClF3NO4Si
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.20
• IUPAC Name: 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid
• SMILES: CC(C)[Si](C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCCC1)(C(C)C)C(C)C
• InChI: InChI=1S/C26H35ClF3NO4Si/c1-17(2)36(18(3)4,19(5)6)15-12-23(32)31(25(24(33)34)13-8-7-9-14-25)20-10-11-22(21(27)16-20)35-26(28,29)30/h10-11,16-19H,7-9,13-14H2,1-6H3,(H,33,34)
• InChIKey: YNHYJINIBDGEAN-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid?

The IUPAC name of 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid (CID 171849148) is 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid is CC(C)[Si](C#CC(=O)N(c1ccc(OC(F)(F)F)c(Cl)c1)C1(C(=O)O)CCCCC1)(C(C)C)C(C)C.

What is the InChIKey of 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid?

The InChIKey is YNHYJINIBDGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClF3NO4Si/c1-17(2)36(18(3)4,19(5)6)15-12-23(32)31(25(24(33)34)13-8-7-9-14-25)20-10-11-22(21(27)16-20)35-26(28,29)30/h10-11,16-19H,7-9,13-14H2,1-6H3,(H,33,34).

What are the key properties of 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid?

1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid has a molecular weight of 546.10 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 171849148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).