1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione

C18H21ClF3N3O3 — CID 25103750

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(COCCC(C)(C)C)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C18H21ClF3N3O3/c1-10-11(9-28-8-7-17(2,3)4)16(27)25(15(10)26)24-13-6-5-12(14(19)23-13)18(20,21)22/h5-6H,7-9H2,1-4H3,(H,23,24)
InChIKeyCMASLSTVVOYJQY-UHFFFAOYSA-N
MW419.83 g/mol
LogP4.22
Rot. Bonds6

About 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione (PubChem CID 25103750) has the molecular formula C18H21ClF3N3O3 and a molecular weight of 419.83 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione
PubChem CID25103750
Molecular FormulaC18H21ClF3N3O3
Molecular Weight419.83 g/mol
Exact Mass419.12
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione
SMILESCC1=C(COCCC(C)(C)C)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C18H21ClF3N3O3/c1-10-11(9-28-8-7-17(2,3)4)16(27)25(15(10)26)24-13-6-5-12(14(19)23-13)18(20,21)22/h5-6H,7-9H2,1-4H3,(H,23,24)
InChIKeyCMASLSTVVOYJQY-UHFFFAOYSA-N
XLogP4.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.83
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione (CID 25103750) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione is CC1=C(COCCC(C)(C)C)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione?
The InChIKey is CMASLSTVVOYJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3O3/c1-10-11(9-28-8-7-17(2,3)4)16(27)25(15(10)26)24-13-6-5-12(14(19)23-13)18(20,21)22/h5-6H,7-9H2,1-4H3,(H,23,24).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione has a molecular weight of 419.83 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(3,3-dimethylbutoxymethyl)-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 25103750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).