(2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

C24H28F3N3O4 — CID 89422987

IUPAC(2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2CCC(N(CC)CC)C2)cc1
InChIInChI=1S/C24H28F3N3O4/c1-4-15-13-19(22(32)34-23(33)24(25,26)27)21(31)28-20(15)16-7-9-17(10-8-16)30-12-11-18(14-30)29(5-2)6-3/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,28,31)
InChIKeyNIYZCWBTPULTJY-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.77
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 89422987) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID89422987
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name(2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2CCC(N(CC)CC)C2)cc1
InChIInChI=1S/C24H28F3N3O4/c1-4-15-13-19(22(32)34-23(33)24(25,26)27)21(31)28-20(15)16-7-9-17(10-8-16)30-12-11-18(14-30)29(5-2)6-3/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,28,31)
InChIKeyNIYZCWBTPULTJY-UHFFFAOYSA-N
XLogP3.77
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (CID 89422987) is (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate is CCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2CCC(N(CC)CC)C2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is NIYZCWBTPULTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-4-15-13-19(22(32)34-23(33)24(25,26)27)21(31)28-20(15)16-7-9-17(10-8-16)30-12-11-18(14-30)29(5-2)6-3/h7-10,13,18H,4-6,11-12,14H2,1-3H3,(H,28,31).
What are the key properties of (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
(2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 6-[4-[3-(diethylamino)pyrrolidin-1-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 89422987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).