ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

C27H21F3N4O4 — CID 121363755

IUPACethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)c3ccc4c(c3)OCc3cnccc3-4)c2)[nH]c1C(F)(F)F
InChIInChI=1S/C27H21F3N4O4/c1-2-37-26(36)22-23(27(28,29)30)34-24(33-22)16-5-3-4-15(10-16)12-32-25(35)17-6-7-20-19-8-9-31-13-18(19)14-38-21(20)11-17/h3-11,13H,2,12,14H2,1H3,(H,32,35)(H,33,34)
InChIKeyWCLZTGMJAFKQIG-UHFFFAOYSA-N
MW522.48 g/mol
LogP5.16
Rot. Bonds6

About ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate

ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (PubChem CID 121363755) has the molecular formula C27H21F3N4O4 and a molecular weight of 522.48 g/mol. Its IUPAC name is ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
PubChem CID121363755
Molecular FormulaC27H21F3N4O4
Molecular Weight522.48 g/mol
Exact Mass522.15
IUPAC Nameethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)c3ccc4c(c3)OCc3cnccc3-4)c2)[nH]c1C(F)(F)F
InChIInChI=1S/C27H21F3N4O4/c1-2-37-26(36)22-23(27(28,29)30)34-24(33-22)16-5-3-4-15(10-16)12-32-25(35)17-6-7-20-19-8-9-31-13-18(19)14-38-21(20)11-17/h3-11,13H,2,12,14H2,1H3,(H,32,35)(H,33,34)
InChIKeyWCLZTGMJAFKQIG-UHFFFAOYSA-N
XLogP5.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate (CID 121363755) is ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)c3ccc4c(c3)OCc3cnccc3-4)c2)[nH]c1C(F)(F)F.
What is the InChIKey of ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
The InChIKey is WCLZTGMJAFKQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O4/c1-2-37-26(36)22-23(27(28,29)30)34-24(33-22)16-5-3-4-15(10-16)12-32-25(35)17-6-7-20-19-8-9-31-13-18(19)14-38-21(20)11-17/h3-11,13H,2,12,14H2,1H3,(H,32,35)(H,33,34).
What are the key properties of ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate?
ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate has a molecular weight of 522.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-5-(trifluoromethyl)-1H-imidazole-4-carboxylate is sourced from PubChem (CID 121363755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).