(3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid

C24H22F3N5O5 — CID 166690446

About (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid

(3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid (PubChem CID 166690446) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid.

Molecular Properties

• Compound Name: (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid
• PubChem CID: 166690446
• Molecular Formula: C24H22F3N5O5
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.16
• IUPAC Name: (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid
• SMILES: [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](/C(=C/C=C(/C#N)C=C)CC(=O)O)N1C(N)=O
• InChI: InChI=1S/C24H22F3N5O5/c1-4-14(12-28)8-9-15(10-18(33)34)20-19(21(35)37-3)13(2)31(22(29)32(20)23(30)36)17-7-5-6-16(11-17)24(25,26)27/h4-9,11,20,29H,1,10H2,2-3H3,(H2,30,36)(H,33,34)/b14-8+,15-9+,29-22-/t20-/m1/s1
• InChIKey: WQRVJCKWMBWZNZ-VAMCYOFJSA-N
• XLogP: 3.69
• TPSA: 160.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid?

The IUPAC name of (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid (CID 166690446) is (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid.

What is the SMILES notation for (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid?

The canonical SMILES for (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](/C(=C/C=C(/C#N)C=C)CC(=O)O)N1C(N)=O.

What is the InChIKey of (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid?

The InChIKey is WQRVJCKWMBWZNZ-VAMCYOFJSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c1-4-14(12-28)8-9-15(10-18(33)34)20-19(21(35)37-3)13(2)31(22(29)32(20)23(30)36)17-7-5-6-16(11-17)24(25,26)27/h4-9,11,20,29H,1,10H2,2-3H3,(H2,30,36)(H,33,34)/b14-8+,15-9+,29-22-/t20-/m1/s1.

What are the key properties of (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid?

(3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid has a molecular weight of 517.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid is sourced from PubChem (CID 166690446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).