butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate

C18H14ClF6N3O3 — CID 10695662

IUPACbutyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF6N3O3/c1-2-3-4-31-15(30)9-5-10(17(20,21)22)7-11(6-9)27-14(29)12-8-26-16(19)28-13(12)18(23,24)25/h5-8H,2-4H2,1H3,(H,27,29)
InChIKeyZCSBZHLCTWWHTH-UHFFFAOYSA-N
MW469.77 g/mol
LogP5.38
Rot. Bonds6

About butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate

butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate (PubChem CID 10695662) has the molecular formula C18H14ClF6N3O3 and a molecular weight of 469.77 g/mol. Its IUPAC name is butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebutyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
PubChem CID10695662
Molecular FormulaC18H14ClF6N3O3
Molecular Weight469.77 g/mol
Exact Mass469.06
IUPAC Namebutyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF6N3O3/c1-2-3-4-31-15(30)9-5-10(17(20,21)22)7-11(6-9)27-14(29)12-8-26-16(19)28-13(12)18(23,24)25/h5-8H,2-4H2,1H3,(H,27,29)
InChIKeyZCSBZHLCTWWHTH-UHFFFAOYSA-N
XLogP5.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate 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 butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The IUPAC name of butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate (CID 10695662) is butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate is CCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The InChIKey is ZCSBZHLCTWWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6N3O3/c1-2-3-4-31-15(30)9-5-10(17(20,21)22)7-11(6-9)27-14(29)12-8-26-16(19)28-13(12)18(23,24)25/h5-8H,2-4H2,1H3,(H,27,29).
What are the key properties of butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate has a molecular weight of 469.77 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 10695662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).