4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide

C20H23ClFN5O3 — CID 134556634

IUPAC4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
SMILESCNC(=O)c1[nH]cnc1C(=O)N[C@@H]1CCCCN(c2ccc(F)cc2Cl)C(=O)CC1
InChIInChI=1S/C20H23ClFN5O3/c1-23-19(29)17-18(25-11-24-17)20(30)26-13-4-2-3-9-27(16(28)8-6-13)15-7-5-12(22)10-14(15)21/h5,7,10-11,13H,2-4,6,8-9H2,1H3,(H,23,29)(H,24,25)(H,26,30)/t13-/m1/s1
InChIKeyVXEFSCLZBHXNED-CYBMUJFWSA-N
MW435.89 g/mol
LogP2.66
Rot. Bonds4

About 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide

4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide (PubChem CID 134556634) has the molecular formula C20H23ClFN5O3 and a molecular weight of 435.89 g/mol. Its IUPAC name is 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
PubChem CID134556634
Molecular FormulaC20H23ClFN5O3
Molecular Weight435.89 g/mol
Exact Mass435.15
IUPAC Name4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
SMILESCNC(=O)c1[nH]cnc1C(=O)N[C@@H]1CCCCN(c2ccc(F)cc2Cl)C(=O)CC1
InChIInChI=1S/C20H23ClFN5O3/c1-23-19(29)17-18(25-11-24-17)20(30)26-13-4-2-3-9-27(16(28)8-6-13)15-7-5-12(22)10-14(15)21/h5,7,10-11,13H,2-4,6,8-9H2,1H3,(H,23,29)(H,24,25)(H,26,30)/t13-/m1/s1
InChIKeyVXEFSCLZBHXNED-CYBMUJFWSA-N
XLogP2.66
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide (CID 134556634) is 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide is CNC(=O)c1[nH]cnc1C(=O)N[C@@H]1CCCCN(c2ccc(F)cc2Cl)C(=O)CC1.
What is the InChIKey of 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
The InChIKey is VXEFSCLZBHXNED-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClFN5O3/c1-23-19(29)17-18(25-11-24-17)20(30)26-13-4-2-3-9-27(16(28)8-6-13)15-7-5-12(22)10-14(15)21/h5,7,10-11,13H,2-4,6,8-9H2,1H3,(H,23,29)(H,24,25)(H,26,30)/t13-/m1/s1.
What are the key properties of 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide?
4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide has a molecular weight of 435.89 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5R)-1-(2-chloro-4-fluorophenyl)-2-oxoazonan-5-yl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 134556634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).