N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide

C22H16F4N4O4 — CID 3956570

IUPACN-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1C
InChIInChI=1S/C22H16F4N4O4/c1-10-7-8-12(9-11(10)2)30-16-15(18(32)28-20(30)34)21(19(33)27-16,22(24,25)26)29-17(31)13-5-3-4-6-14(13)23/h3-9H,1-2H3,(H,27,33)(H,29,31)(H,28,32,34)
InChIKeyZRXJYFYVSTVGGD-UHFFFAOYSA-N
MW476.39 g/mol
LogP2.42
Rot. Bonds3

About N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide

N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide (PubChem CID 3956570) has the molecular formula C22H16F4N4O4 and a molecular weight of 476.39 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
PubChem CID3956570
Molecular FormulaC22H16F4N4O4
Molecular Weight476.39 g/mol
Exact Mass476.11
IUPAC NameN-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1C
InChIInChI=1S/C22H16F4N4O4/c1-10-7-8-12(9-11(10)2)30-16-15(18(32)28-20(30)34)21(19(33)27-16,22(24,25)26)29-17(31)13-5-3-4-6-14(13)23/h3-9H,1-2H3,(H,27,33)(H,29,31)(H,28,32,34)
InChIKeyZRXJYFYVSTVGGD-UHFFFAOYSA-N
XLogP2.42
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide (CID 3956570) is N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide is Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)c2ccccc2F)(C(F)(F)F)C(=O)N3)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
The InChIKey is ZRXJYFYVSTVGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O4/c1-10-7-8-12(9-11(10)2)30-16-15(18(32)28-20(30)34)21(19(33)27-16,22(24,25)26)29-17(31)13-5-3-4-6-14(13)23/h3-9H,1-2H3,(H,27,33)(H,29,31)(H,28,32,34).
What are the key properties of N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide?
N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide has a molecular weight of 476.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzamide is sourced from PubChem (CID 3956570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).