2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide

C22H25ClF4N4O3 — CID 12993857

IUPAC2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NN=C(C(C)(C)C)C(C)(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C22H25ClF4N4O3/c1-20(2,3)18(21(4,5)6)29-28-17(33)11-8-14(13(24)9-12(11)23)31-16(32)10-15(22(25,26)27)30(7)19(31)34/h8-10H,1-7H3,(H,28,33)
InChIKeyNRPJUMMQNIMJGL-UHFFFAOYSA-N
MW504.91 g/mol
LogP4.53
Rot. Bonds3

About 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide

2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide (PubChem CID 12993857) has the molecular formula C22H25ClF4N4O3 and a molecular weight of 504.91 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide
PubChem CID12993857
Molecular FormulaC22H25ClF4N4O3
Molecular Weight504.91 g/mol
Exact Mass504.16
IUPAC Name2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NN=C(C(C)(C)C)C(C)(C)C)c(Cl)cc2F)c1=O
InChIInChI=1S/C22H25ClF4N4O3/c1-20(2,3)18(21(4,5)6)29-28-17(33)11-8-14(13(24)9-12(11)23)31-16(32)10-15(22(25,26)27)30(7)19(31)34/h8-10H,1-7H3,(H,28,33)
InChIKeyNRPJUMMQNIMJGL-UHFFFAOYSA-N
XLogP4.53
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?
The IUPAC name of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide (CID 12993857) is 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(C(=O)NN=C(C(C)(C)C)C(C)(C)C)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?
The InChIKey is NRPJUMMQNIMJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF4N4O3/c1-20(2,3)18(21(4,5)6)29-28-17(33)11-8-14(13(24)9-12(11)23)31-16(32)10-15(22(25,26)27)30(7)19(31)34/h8-10H,1-7H3,(H,28,33).
What are the key properties of 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide?
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide has a molecular weight of 504.91 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-(2,2,4,4-tetramethylpentan-3-ylideneamino)benzamide is sourced from PubChem (CID 12993857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).