1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid

C25H23ClF2N4O5 — CID 156807534

IUPAC1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C25H23ClF2N4O5/c1-31-18(16-5-6-19(37-2)21(28)20(16)27)12-29-22(31)23(33)30-14-3-4-15(17(26)11-14)24(34)32-9-7-13(8-10-32)25(35)36/h3-6,11-13H,7-10H2,1-2H3,(H,30,33)(H,35,36)
InChIKeyKVNQSUDAYCYDAJ-UHFFFAOYSA-N
MW532.93 g/mol
LogP4.22
Rot. Bonds6

About 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid

1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid (PubChem CID 156807534) has the molecular formula C25H23ClF2N4O5 and a molecular weight of 532.93 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid
PubChem CID156807534
Molecular FormulaC25H23ClF2N4O5
Molecular Weight532.93 g/mol
Exact Mass532.13
IUPAC Name1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C25H23ClF2N4O5/c1-31-18(16-5-6-19(37-2)21(28)20(16)27)12-29-22(31)23(33)30-14-3-4-15(17(26)11-14)24(34)32-9-7-13(8-10-32)25(35)36/h3-6,11-13H,7-10H2,1-2H3,(H,30,33)(H,35,36)
InChIKeyKVNQSUDAYCYDAJ-UHFFFAOYSA-N
XLogP4.22
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.93
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid (CID 156807534) is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)O)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is KVNQSUDAYCYDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O5/c1-31-18(16-5-6-19(37-2)21(28)20(16)27)12-29-22(31)23(33)30-14-3-4-15(17(26)11-14)24(34)32-9-7-13(8-10-32)25(35)36/h3-6,11-13H,7-10H2,1-2H3,(H,30,33)(H,35,36).
What are the key properties of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 532.93 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156807534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).