3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

C23H18ClF3N4O5 — CID 121272844

IUPAC3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C23H18ClF3N4O5/c24-15-7-3-13(4-8-15)18(12-1-5-14(6-2-12)23(25,26)27)30-20(34)16-11-29-19(31-21(16)35)22(36)28-10-9-17(32)33/h1-8,11,18H,9-10H2,(H,28,36)(H,30,34)(H,32,33)(H,29,31,35)
InChIKeyYCEYBVYOMJYZLL-UHFFFAOYSA-N
MW522.87 g/mol
LogP3.17
Rot. Bonds8

About 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 121272844) has the molecular formula C23H18ClF3N4O5 and a molecular weight of 522.87 g/mol. Its IUPAC name is 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID121272844
Molecular FormulaC23H18ClF3N4O5
Molecular Weight522.87 g/mol
Exact Mass522.09
IUPAC Name3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C23H18ClF3N4O5/c24-15-7-3-13(4-8-15)18(12-1-5-14(6-2-12)23(25,26)27)30-20(34)16-11-29-19(31-21(16)35)22(36)28-10-9-17(32)33/h1-8,11,18H,9-10H2,(H,28,36)(H,30,34)(H,32,33)(H,29,31,35)
InChIKeyYCEYBVYOMJYZLL-UHFFFAOYSA-N
XLogP3.17
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.87
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 121272844) is 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is YCEYBVYOMJYZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O5/c24-15-7-3-13(4-8-15)18(12-1-5-14(6-2-12)23(25,26)27)30-20(34)16-11-29-19(31-21(16)35)22(36)28-10-9-17(32)33/h1-8,11,18H,9-10H2,(H,28,36)(H,30,34)(H,32,33)(H,29,31,35).
What are the key properties of 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 522.87 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 121272844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).