3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide

C23H16F6N4O3 — CID 135892630

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide
SMILESCNC(=O)n1c(/C=C2\C=Nc3ccccc32)c(O)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H16F6N4O3/c1-30-20(35)33-18(8-13-10-31-17-5-3-2-4-16(13)17)19(34)32(21(33)36)11-12-6-14(22(24,25)26)9-15(7-12)23(27,28)29/h2-10,34H,11H2,1H3,(H,30,35)/b13-8+
InChIKeyQHCAXBZZPAXBSV-MDWZMJQESA-N
MW510.39 g/mol
LogP4.89
Rot. Bonds3

About 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide

3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide (PubChem CID 135892630) has the molecular formula C23H16F6N4O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide
PubChem CID135892630
Molecular FormulaC23H16F6N4O3
Molecular Weight510.39 g/mol
Exact Mass510.11
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide
SMILESCNC(=O)n1c(/C=C2\C=Nc3ccccc32)c(O)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C23H16F6N4O3/c1-30-20(35)33-18(8-13-10-31-17-5-3-2-4-16(13)17)19(34)32(21(33)36)11-12-6-14(22(24,25)26)9-15(7-12)23(27,28)29/h2-10,34H,11H2,1H3,(H,30,35)/b13-8+
InChIKeyQHCAXBZZPAXBSV-MDWZMJQESA-N
XLogP4.89
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide (CID 135892630) is 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide is CNC(=O)n1c(/C=C2\C=Nc3ccccc32)c(O)n(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide?
The InChIKey is QHCAXBZZPAXBSV-MDWZMJQESA-N. The full InChI is InChI=1S/C23H16F6N4O3/c1-30-20(35)33-18(8-13-10-31-17-5-3-2-4-16(13)17)19(34)32(21(33)36)11-12-6-14(22(24,25)26)9-15(7-12)23(27,28)29/h2-10,34H,11H2,1H3,(H,30,35)/b13-8+.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide?
3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide has a molecular weight of 510.39 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-N-methyl-2-oxoimidazole-1-carboxamide is sourced from PubChem (CID 135892630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).