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

C25H22ClF3N4O5 — CID 156807607

IUPAC1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid
SMILESCn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C25H22ClF3N4O5/c1-32-18(16-4-5-19(38-12-27)21(29)20(16)28)11-30-22(32)23(34)31-14-2-3-15(17(26)10-14)24(35)33-8-6-13(7-9-33)25(36)37/h2-5,10-11,13H,6-9,12H2,1H3,(H,31,34)(H,36,37)
InChIKeySCVPNUDOKOKUOD-UHFFFAOYSA-N
MW550.92 g/mol
LogP4.51
Rot. Bonds7

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

1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid (PubChem CID 156807607) has the molecular formula C25H22ClF3N4O5 and a molecular weight of 550.92 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid
PubChem CID156807607
Molecular FormulaC25H22ClF3N4O5
Molecular Weight550.92 g/mol
Exact Mass550.12
IUPAC Name1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid
SMILESCn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C25H22ClF3N4O5/c1-32-18(16-4-5-19(38-12-27)21(29)20(16)28)11-30-22(32)23(34)31-14-2-3-15(17(26)10-14)24(35)33-8-6-13(7-9-33)25(36)37/h2-5,10-11,13H,6-9,12H2,1H3,(H,31,34)(H,36,37)
InChIKeySCVPNUDOKOKUOD-UHFFFAOYSA-N
XLogP4.51
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.92
LogP ≤ 54.51
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-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid (CID 156807607) is 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-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-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid is Cn1c(-c2ccc(OCF)c(F)c2F)cnc1C(=O)Nc1ccc(C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
The InChIKey is SCVPNUDOKOKUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O5/c1-32-18(16-4-5-19(38-12-27)21(29)20(16)28)11-30-22(32)23(34)31-14-2-3-15(17(26)10-14)24(35)33-8-6-13(7-9-33)25(36)37/h2-5,10-11,13H,6-9,12H2,1H3,(H,31,34)(H,36,37).
What are the key properties of 1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid?
1-[2-chloro-4-[[5-[2,3-difluoro-4-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 550.92 g/mol, XLogP of 4.51, 7 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-(fluoromethoxy)phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156807607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).