5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide

C28H27FN4O3 — CID 134474394

IUPAC5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
SMILESCc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C28H27FN4O3/c1-18-10-6-7-13-23(18)30-27(34)21-16-22(29)24(33-28(35)32-15-9-8-14-26(32)31-33)17-25(21)36-19(2)20-11-4-3-5-12-20/h3-7,10-13,16-17,19H,8-9,14-15H2,1-2H3,(H,30,34)/t19-/m0/s1
InChIKeyXDHMIVUTPCLPKI-IBGZPJMESA-N
MW486.55 g/mol
LogP5.21
Rot. Bonds6

About 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide

5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide (PubChem CID 134474394) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide.

Molecular Properties

Compound Name5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
PubChem CID134474394
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
SMILESCc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)c1ccccc1
InChIInChI=1S/C28H27FN4O3/c1-18-10-6-7-13-23(18)30-27(34)21-16-22(29)24(33-28(35)32-15-9-8-14-26(32)31-33)17-25(21)36-19(2)20-11-4-3-5-12-20/h3-7,10-13,16-17,19H,8-9,14-15H2,1-2H3,(H,30,34)/t19-/m0/s1
InChIKeyXDHMIVUTPCLPKI-IBGZPJMESA-N
XLogP5.21
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide with MolForge

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Related Compounds

2-Methoxy-4-[3-(3-phenoxy-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 44394922
N-[3-ethoxy-4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2-fluorobenzamide
CID 57663610
US10815215, Example 17
CID 134470039
US10968216, Example 70
CID 134473898
US10968216, Example 6
CID 134474275
US10815215, Example 21
CID 134469745
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778
US10815215, Example 1
CID 134469780
US10815215, Example 8
CID 134469791
US10815215, Example 68
CID 134469805
US10815215, Example 43
CID 134469809

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?
The IUPAC name of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide (CID 134474394) is 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide.
What is the SMILES notation for 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?
The canonical SMILES for 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide is Cc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)c1ccccc1.
What is the InChIKey of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?
The InChIKey is XDHMIVUTPCLPKI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-18-10-6-7-13-23(18)30-27(34)21-16-22(29)24(33-28(35)32-15-9-8-14-26(32)31-33)17-25(21)36-19(2)20-11-4-3-5-12-20/h3-7,10-13,16-17,19H,8-9,14-15H2,1-2H3,(H,30,34)/t19-/m0/s1.
What are the key properties of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide?
5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide has a molecular weight of 486.55 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide is sourced from PubChem (CID 134474394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).