6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one

C24H22ClF3N4O2 — CID 138483013

IUPAC6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one
SMILES[H]/N=C(/Cc1ccc(Cl)c(-c2nc(-c3ccc(C)c(C)c3)nc(=O)[nH]2)c1)C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C24H22ClF3N4O2/c1-12-5-7-15(9-13(12)2)20-30-21(32-22(34)31-20)16-10-14(6-8-17(16)25)11-18(29)19(33)23(3,4)24(26,27)28/h5-10,29H,11H2,1-4H3,(H,30,31,32,34)/b29-18-
InChIKeyKWBCJCAVVGZWJO-MIXAMLLLSA-N
MW490.91 g/mol
LogP5.49
Rot. Bonds6

About 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one

6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one (PubChem CID 138483013) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one
PubChem CID138483013
Molecular FormulaC24H22ClF3N4O2
Molecular Weight490.91 g/mol
Exact Mass490.14
IUPAC Name6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one
SMILES[H]/N=C(/Cc1ccc(Cl)c(-c2nc(-c3ccc(C)c(C)c3)nc(=O)[nH]2)c1)C(=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C24H22ClF3N4O2/c1-12-5-7-15(9-13(12)2)20-30-21(32-22(34)31-20)16-10-14(6-8-17(16)25)11-18(29)19(33)23(3,4)24(26,27)28/h5-10,29H,11H2,1-4H3,(H,30,31,32,34)/b29-18-
InChIKeyKWBCJCAVVGZWJO-MIXAMLLLSA-N
XLogP5.49
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?
The IUPAC name of 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one (CID 138483013) is 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one.
What is the SMILES notation for 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?
The canonical SMILES for 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one is [H]/N=C(/Cc1ccc(Cl)c(-c2nc(-c3ccc(C)c(C)c3)nc(=O)[nH]2)c1)C(=O)C(C)(C)C(F)(F)F.
What is the InChIKey of 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?
The InChIKey is KWBCJCAVVGZWJO-MIXAMLLLSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-12-5-7-15(9-13(12)2)20-30-21(32-22(34)31-20)16-10-14(6-8-17(16)25)11-18(29)19(33)23(3,4)24(26,27)28/h5-10,29H,11H2,1-4H3,(H,30,31,32,34)/b29-18-.
What are the key properties of 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one?
6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one has a molecular weight of 490.91 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(5,5,5-trifluoro-2-imino-4,4-dimethyl-3-oxopentyl)phenyl]-4-(3,4-dimethylphenyl)-1H-1,3,5-triazin-2-one is sourced from PubChem (CID 138483013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).