5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide

C22H23F4N3O4 — CID 42499559

IUPAC5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide
SMILESO=C(NCCc1cccc(F)c1)c1cn(C[C@H]2CCCO2)cc(C(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C22H23F4N3O4/c23-15-4-1-3-14(9-15)6-7-27-20(31)17-11-29(10-16-5-2-8-33-16)12-18(19(17)30)21(32)28-13-22(24,25)26/h1,3-4,9,11-12,16H,2,5-8,10,13H2,(H,27,31)(H,28,32)/t16-/m1/s1
InChIKeyDXTOURBHPVZMMZ-MRXNPFEDSA-N
MW469.44 g/mol
LogP2.43
Rot. Bonds8

About 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide

5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide (PubChem CID 42499559) has the molecular formula C22H23F4N3O4 and a molecular weight of 469.44 g/mol. Its IUPAC name is 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide
PubChem CID42499559
Molecular FormulaC22H23F4N3O4
Molecular Weight469.44 g/mol
Exact Mass469.16
IUPAC Name5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide
SMILESO=C(NCCc1cccc(F)c1)c1cn(C[C@H]2CCCO2)cc(C(=O)NCC(F)(F)F)c1=O
InChIInChI=1S/C22H23F4N3O4/c23-15-4-1-3-14(9-15)6-7-27-20(31)17-11-29(10-16-5-2-8-33-16)12-18(19(17)30)21(32)28-13-22(24,25)26/h1,3-4,9,11-12,16H,2,5-8,10,13H2,(H,27,31)(H,28,32)/t16-/m1/s1
InChIKeyDXTOURBHPVZMMZ-MRXNPFEDSA-N
XLogP2.43
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42544618
5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-3-N,3-N-bis(prop-2-enyl)pyridine-3,5-dicarboxamide
CID 45198121
3-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-N-(3-propan-2-yloxypropyl)pyridine-3,5-dicarboxamide
CID 45193580
N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 45225393
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 42467943
3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45239019
3-N-cyclooctyl-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45186510
3-N-cyclooctyl-5-N-(cyclopropylmethyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45215556
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(pyridin-4-ylmethyl)pyridine-3,5-dicarboxamide
CID 42163361
3-N-benzyl-5-N-cyclooctyl-3-N-methyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 26348037
3-N-cyclooctyl-5-N-(3-methoxypropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45219359
3-N-cyclooctyl-5-N-(3-methylsulfanylpropyl)-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45191888

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide?
The IUPAC name of 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide (CID 42499559) is 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide?
The canonical SMILES for 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide is O=C(NCCc1cccc(F)c1)c1cn(C[C@H]2CCCO2)cc(C(=O)NCC(F)(F)F)c1=O.
What is the InChIKey of 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide?
The InChIKey is DXTOURBHPVZMMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23F4N3O4/c23-15-4-1-3-14(9-15)6-7-27-20(31)17-11-29(10-16-5-2-8-33-16)12-18(19(17)30)21(32)28-13-22(24,25)26/h1,3-4,9,11-12,16H,2,5-8,10,13H2,(H,27,31)(H,28,32)/t16-/m1/s1.
What are the key properties of 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide?
5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide has a molecular weight of 469.44 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3-N-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42499559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).