1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C19H19F3N4O3 — CID 133340280

IUPAC1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESCc1cc(NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N4O3/c1-12-8-17(23-10-16(12)26(28)29)24-15(11-25-7-3-6-18(25)27)13-4-2-5-14(9-13)19(20,21)22/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,23,24)
InChIKeyMJUVSJYSSTYZAB-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.09
Rot. Bonds6

About 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 133340280) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID133340280
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESCc1cc(NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H19F3N4O3/c1-12-8-17(23-10-16(12)26(28)29)24-15(11-25-7-3-6-18(25)27)13-4-2-5-14(9-13)19(20,21)22/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,23,24)
InChIKeyMJUVSJYSSTYZAB-UHFFFAOYSA-N
XLogP4.09
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 133340280) is 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is Cc1cc(NC(CN2CCCC2=O)c2cccc(C(F)(F)F)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is MJUVSJYSSTYZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c1-12-8-17(23-10-16(12)26(28)29)24-15(11-25-7-3-6-18(25)27)13-4-2-5-14(9-13)19(20,21)22/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,23,24).
What are the key properties of 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 408.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 133340280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).