(4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H13F3N4O3 — CID 95980975

IUPAC(4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1cc([N+](=O)[O-])cnc1N[C@@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H13F3N4O3/c1-7-2-9(19(21)22)4-16-11(7)17-8-3-10(20)18(5-8)6-12(13,14)15/h2,4,8H,3,5-6H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyURAZIWDNYHOBNY-MRVPVSSYSA-N
MW318.26 g/mol
LogP1.87
Rot. Bonds4

About (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 95980975) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID95980975
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name(4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCc1cc([N+](=O)[O-])cnc1N[C@@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H13F3N4O3/c1-7-2-9(19(21)22)4-16-11(7)17-8-3-10(20)18(5-8)6-12(13,14)15/h2,4,8H,3,5-6H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyURAZIWDNYHOBNY-MRVPVSSYSA-N
XLogP1.87
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.87
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 (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 95980975) is (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cc1cc([N+](=O)[O-])cnc1N[C@@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is URAZIWDNYHOBNY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c1-7-2-9(19(21)22)4-16-11(7)17-8-3-10(20)18(5-8)6-12(13,14)15/h2,4,8H,3,5-6H2,1H3,(H,16,17)/t8-/m1/s1.
What are the key properties of (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 318.26 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3-methyl-5-nitro-2-pyridinyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 95980975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).