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

C20H18ClF6N3O3 — CID 10672927

IUPAChexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF6N3O3/c1-2-3-4-5-6-33-17(32)11-7-12(19(22,23)24)9-13(8-11)29-16(31)14-10-28-18(21)30-15(14)20(25,26)27/h7-10H,2-6H2,1H3,(H,29,31)
InChIKeyXVXKDOBLGHCVLT-UHFFFAOYSA-N
MW497.82 g/mol
LogP6.16
Rot. Bonds8

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

hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate (PubChem CID 10672927) has the molecular formula C20H18ClF6N3O3 and a molecular weight of 497.82 g/mol. Its IUPAC name is hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namehexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
PubChem CID10672927
Molecular FormulaC20H18ClF6N3O3
Molecular Weight497.82 g/mol
Exact Mass497.09
IUPAC Namehexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate
SMILESCCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF6N3O3/c1-2-3-4-5-6-33-17(32)11-7-12(19(22,23)24)9-13(8-11)29-16(31)14-10-28-18(21)30-15(14)20(25,26)27/h7-10H,2-6H2,1H3,(H,29,31)
InChIKeyXVXKDOBLGHCVLT-UHFFFAOYSA-N
XLogP6.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.82
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The IUPAC name of hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate (CID 10672927) is hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate is CCCCCCOC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
The InChIKey is XVXKDOBLGHCVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF6N3O3/c1-2-3-4-5-6-33-17(32)11-7-12(19(22,23)24)9-13(8-11)29-16(31)14-10-28-18(21)30-15(14)20(25,26)27/h7-10H,2-6H2,1H3,(H,29,31).
What are the key properties of hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate?
hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate has a molecular weight of 497.82 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-[[2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 10672927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).