2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one

C19H18Cl2F3N3O — CID 53472175

IUPAC2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(NCc3c(C(F)(F)F)ccnc3Cl)cc(Cl)c2C1=O
InChIInChI=1S/C19H18Cl2F3N3O/c1-2-3-6-27-10-11-7-12(8-15(20)16(11)18(27)28)26-9-13-14(19(22,23)24)4-5-25-17(13)21/h4-5,7-8,26H,2-3,6,9-10H2,1H3
InChIKeyHHAAILRRVQNVJA-UHFFFAOYSA-N
MW432.27 g/mol
LogP5.78
Rot. Bonds6

About 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one

2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one (PubChem CID 53472175) has the molecular formula C19H18Cl2F3N3O and a molecular weight of 432.27 g/mol. Its IUPAC name is 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one
PubChem CID53472175
Molecular FormulaC19H18Cl2F3N3O
Molecular Weight432.27 g/mol
Exact Mass431.08
IUPAC Name2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(NCc3c(C(F)(F)F)ccnc3Cl)cc(Cl)c2C1=O
InChIInChI=1S/C19H18Cl2F3N3O/c1-2-3-6-27-10-11-7-12(8-15(20)16(11)18(27)28)26-9-13-14(19(22,23)24)4-5-25-17(13)21/h4-5,7-8,26H,2-3,6,9-10H2,1H3
InChIKeyHHAAILRRVQNVJA-UHFFFAOYSA-N
XLogP5.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one?
The IUPAC name of 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one (CID 53472175) is 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one is CCCCN1Cc2cc(NCc3c(C(F)(F)F)ccnc3Cl)cc(Cl)c2C1=O.
What is the InChIKey of 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one?
The InChIKey is HHAAILRRVQNVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F3N3O/c1-2-3-6-27-10-11-7-12(8-15(20)16(11)18(27)28)26-9-13-14(19(22,23)24)4-5-25-17(13)21/h4-5,7-8,26H,2-3,6,9-10H2,1H3.
What are the key properties of 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one?
2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one has a molecular weight of 432.27 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one is sourced from PubChem (CID 53472175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).