5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid

C23H20ClFN4O6 — CID 22181600

IUPAC5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid
SMILESCOC1CC(C(=O)Nc2ccc(-c3ocnc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClFN4O6/c1-34-15-9-18(29(10-15)23(33)27-14-5-3-13(24)4-6-14)21(30)28-17-7-2-12(8-16(17)25)20-19(22(31)32)26-11-35-20/h2-8,11,15,18H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32)
InChIKeyXTCRVHGRTFHROD-UHFFFAOYSA-N
MW502.89 g/mol
LogP4.09
Rot. Bonds6

About 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid

5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 22181600) has the molecular formula C23H20ClFN4O6 and a molecular weight of 502.89 g/mol. Its IUPAC name is 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID22181600
Molecular FormulaC23H20ClFN4O6
Molecular Weight502.89 g/mol
Exact Mass502.11
IUPAC Name5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid
SMILESCOC1CC(C(=O)Nc2ccc(-c3ocnc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C23H20ClFN4O6/c1-34-15-9-18(29(10-15)23(33)27-14-5-3-13(24)4-6-14)21(30)28-17-7-2-12(8-16(17)25)20-19(22(31)32)26-11-35-20/h2-8,11,15,18H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32)
InChIKeyXTCRVHGRTFHROD-UHFFFAOYSA-N
XLogP4.09
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.89
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid (CID 22181600) is 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid is COC1CC(C(=O)Nc2ccc(-c3ocnc3C(=O)O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is XTCRVHGRTFHROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O6/c1-34-15-9-18(29(10-15)23(33)27-14-5-3-13(24)4-6-14)21(30)28-17-7-2-12(8-16(17)25)20-19(22(31)32)26-11-35-20/h2-8,11,15,18H,9-10H2,1H3,(H,27,33)(H,28,30)(H,31,32).
What are the key properties of 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid?
5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 502.89 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[(4-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carbonyl]amino]-3-fluorophenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 22181600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).