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

C28H30FN3O4 — CID 42544618

IUPAC5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
SMILESCc1cccc(CNC(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)c1
InChIInChI=1S/C28H30FN3O4/c1-19-5-2-7-21(13-19)15-31-28(35)25-18-32(16-23-9-4-12-36-23)17-24(26(25)33)27(34)30-11-10-20-6-3-8-22(29)14-20/h2-3,5-8,13-14,17-18,23H,4,9-12,15-16H2,1H3,(H,30,34)(H,31,35)/t23-/m1/s1
InChIKeyMQVNFMOXHDFJBY-HSZRJFAPSA-N
MW491.56 g/mol
LogP3.38
Rot. Bonds9

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

5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide (PubChem CID 42544618) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
PubChem CID42544618
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
SMILESCc1cccc(CNC(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)c1
InChIInChI=1S/C28H30FN3O4/c1-19-5-2-7-21(13-19)15-31-28(35)25-18-32(16-23-9-4-12-36-23)17-24(26(25)33)27(34)30-11-10-20-6-3-8-22(29)14-20/h2-3,5-8,13-14,17-18,23H,4,9-12,15-16H2,1H3,(H,30,34)(H,31,35)/t23-/m1/s1
InChIKeyMQVNFMOXHDFJBY-HSZRJFAPSA-N
XLogP3.38
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-N-cyclooctyl-5-N-[(3-methylphenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45239019
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-5-N-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 45186510
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(2-pyridin-4-ylethyl)pyridine-3,5-dicarboxamide
CID 42467943
2-N-[(3-methylphenyl)methyl]-6-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096140
3-N-cyclooctyl-4-oxo-1-[[(2S)-oxolan-2-yl]methyl]-5-N-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 26353682
N-[2-(3-methylphenyl)ethyl]-2-(oxan-2-yl)acetamide
CID 110627806
N-[(3-fluorophenyl)methyl]-6-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 100829706
N-[(3-methylphenyl)methyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994238

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 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) is 5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide is Cc1cccc(CNC(=O)c2cn(C[C@H]3CCCO3)cc(C(=O)NCCc3cccc(F)c3)c2=O)c1.
What is the InChIKey of 5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
The InChIKey is MQVNFMOXHDFJBY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-19-5-2-7-21(13-19)15-31-28(35)25-18-32(16-23-9-4-12-36-23)17-24(26(25)33)27(34)30-11-10-20-6-3-8-22(29)14-20/h2-3,5-8,13-14,17-18,23H,4,9-12,15-16H2,1H3,(H,30,34)(H,31,35)/t23-/m1/s1.
What are the key properties of 5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide?
5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide has a molecular weight of 491.56 g/mol, XLogP of 3.38, 9 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]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 42544618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).