3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C21H17F4N3O3 — CID 138714371

IUPAC3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1ccc(=O)[nH]c1
InChIInChI=1S/C21H17F4N3O3/c1-11(12-2-5-18(29)27-9-12)28-20(31)15-7-13(17-4-3-16(22)10-26-17)6-14(8-15)19(30)21(23,24)25/h2-11,19,30H,1H3,(H,27,29)(H,28,31)/t11-,19?/m1/s1
InChIKeyISUPSSAHKCXFND-AMIJKRQISA-N
MW435.38 g/mol
LogP3.66
Rot. Bonds5

About 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 138714371) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID138714371
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1ccc(=O)[nH]c1
InChIInChI=1S/C21H17F4N3O3/c1-11(12-2-5-18(29)27-9-12)28-20(31)15-7-13(17-4-3-16(22)10-26-17)6-14(8-15)19(30)21(23,24)25/h2-11,19,30H,1H3,(H,27,29)(H,28,31)/t11-,19?/m1/s1
InChIKeyISUPSSAHKCXFND-AMIJKRQISA-N
XLogP3.66
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714346
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539605
N-[(2E,4E,6E)-5-fluoro-6-methoxyimino-2-methylhexa-2,4-dienyl]-3-(5-fluoro-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714327
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539723
3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539759
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175847313
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
N-[1-(3-fluorophenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 56809827
3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 163993179
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 26001406
3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 59539601

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 138714371) is 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is C[C@@H](NC(=O)c1cc(-c2ccc(F)cn2)cc(C(O)C(F)(F)F)c1)c1ccc(=O)[nH]c1.
What is the InChIKey of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is ISUPSSAHKCXFND-AMIJKRQISA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-11(12-2-5-18(29)27-9-12)28-20(31)15-7-13(17-4-3-16(22)10-26-17)6-14(8-15)19(30)21(23,24)25/h2-11,19,30H,1H3,(H,27,29)(H,28,31)/t11-,19?/m1/s1.
What are the key properties of 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 435.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 138714371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).