2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid

C23H18ClF3N2O5 — CID 67531407

IUPAC2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(NC(COCc1ccccc1)C(=O)O)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H18ClF3N2O5/c24-17-11-15(23(25,26)27)8-9-19(17)34-21-16(7-4-10-28-21)20(30)29-18(22(31)32)13-33-12-14-5-2-1-3-6-14/h1-11,18H,12-13H2,(H,29,30)(H,31,32)
InChIKeyNGFBXSGSDXQBIK-UHFFFAOYSA-N
MW494.85 g/mol
LogP4.95
Rot. Bonds9

About 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid

2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 67531407) has the molecular formula C23H18ClF3N2O5 and a molecular weight of 494.85 g/mol. Its IUPAC name is 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid
PubChem CID67531407
Molecular FormulaC23H18ClF3N2O5
Molecular Weight494.85 g/mol
Exact Mass494.09
IUPAC Name2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid
SMILESO=C(NC(COCc1ccccc1)C(=O)O)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H18ClF3N2O5/c24-17-11-15(23(25,26)27)8-9-19(17)34-21-16(7-4-10-28-21)20(30)29-18(22(31)32)13-33-12-14-5-2-1-3-6-14/h1-11,18H,12-13H2,(H,29,30)(H,31,32)
InChIKeyNGFBXSGSDXQBIK-UHFFFAOYSA-N
XLogP4.95
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[methyl-(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 70856919
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2R)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869759
2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237781
2-[2-chloro-5-(trifluoromethyl)phenoxy]-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869369
2-[2-chloro-4-(trifluoromethyl)phenoxy]-N-[(2S)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 70856913
N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 46869621
2-(2,4-dichlorophenoxy)-N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237780
2-(2,4-dichlorophenoxy)-N-[(2R)-1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 46869368
2-(2-chloro-4-fluorophenoxy)-N-[3-[(4-fluorophenyl)methoxy]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 75237702
N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]-2-(2,4,6-trichlorophenoxy)pyridine-3-carboxamide
CID 75237829
2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237827
2-(2,6-difluorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
CID 75237587

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid?
The IUPAC name of 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid (CID 67531407) is 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid?
The canonical SMILES for 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid is O=C(NC(COCc1ccccc1)C(=O)O)c1cccnc1Oc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid?
The InChIKey is NGFBXSGSDXQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O5/c24-17-11-15(23(25,26)27)8-9-19(17)34-21-16(7-4-10-28-21)20(30)29-18(22(31)32)13-33-12-14-5-2-1-3-6-14/h1-11,18H,12-13H2,(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid?
2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 494.85 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 67531407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).