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

C23H19F3N4O4 — CID 3838622

IUPACN-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1
InChIInChI=1S/C23H19F3N4O4/c1-13-7-10-15(11-8-13)30-18-17(19(32)28-21(30)34)22(20(33)27-18,23(24,25)26)29-16(31)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,27,33)(H,29,31)(H,28,32,34)
InChIKeyMQEXJRUQEBFZLY-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.29
Rot. Bonds5

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

N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide (PubChem CID 3838622) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
PubChem CID3838622
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC NameN-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide
SMILESCc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1
InChIInChI=1S/C23H19F3N4O4/c1-13-7-10-15(11-8-13)30-18-17(19(32)28-21(30)34)22(20(33)27-18,23(24,25)26)29-16(31)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,27,33)(H,29,31)(H,28,32,34)
InChIKeyMQEXJRUQEBFZLY-UHFFFAOYSA-N
XLogP2.29
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
The IUPAC name of N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide (CID 3838622) is N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
The canonical SMILES for N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide is Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N3)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
The InChIKey is MQEXJRUQEBFZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-13-7-10-15(11-8-13)30-18-17(19(32)28-21(30)34)22(20(33)27-18,23(24,25)26)29-16(31)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12H2,1H3,(H,27,33)(H,29,31)(H,28,32,34).
What are the key properties of N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide?
N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide has a molecular weight of 472.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 3838622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).