3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid

C27H27Cl2FN4O3 — CID 138471199

IUPAC3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c(F)c1
InChIInChI=1S/C27H27Cl2FN4O3/c28-19-2-1-3-20(29)27(19)34-23(26(31-32-34)16-6-7-16)14-37-24-12-18-11-17(24)13-33(18)22-8-4-15(10-21(22)30)5-9-25(35)36/h1-4,8,10,16-18,24H,5-7,9,11-14H2,(H,35,36)/t17-,18-,24+/m0/s1
InChIKeyFAXLIGLTMOYTRH-LLJLJFOGSA-N
MW545.44 g/mol
LogP5.79
Rot. Bonds9

About 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid

3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 138471199) has the molecular formula C27H27Cl2FN4O3 and a molecular weight of 545.44 g/mol. Its IUPAC name is 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID138471199
Molecular FormulaC27H27Cl2FN4O3
Molecular Weight545.44 g/mol
Exact Mass544.14
IUPAC Name3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c(F)c1
InChIInChI=1S/C27H27Cl2FN4O3/c28-19-2-1-3-20(29)27(19)34-23(26(31-32-34)16-6-7-16)14-37-24-12-18-11-17(24)13-33(18)22-8-4-15(10-21(22)30)5-9-25(35)36/h1-4,8,10,16-18,24H,5-7,9,11-14H2,(H,35,36)/t17-,18-,24+/m0/s1
InChIKeyFAXLIGLTMOYTRH-LLJLJFOGSA-N
XLogP5.79
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid (CID 138471199) is 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)nnn2-c2c(Cl)cccc2Cl)c(F)c1.
What is the InChIKey of 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is FAXLIGLTMOYTRH-LLJLJFOGSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O3/c28-19-2-1-3-20(29)27(19)34-23(26(31-32-34)16-6-7-16)14-37-24-12-18-11-17(24)13-33(18)22-8-4-15(10-21(22)30)5-9-25(35)36/h1-4,8,10,16-18,24H,5-7,9,11-14H2,(H,35,36)/t17-,18-,24+/m0/s1.
What are the key properties of 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid?
3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 545.44 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 138471199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).