(2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C27H20Cl2F3N3O5 — CID 53325824

IUPAC(2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20Cl2F3N3O5/c28-19-9-18(10-20(29)11-19)22-12-23(16-5-7-21(8-6-16)40-27(30,31)32)35(34-22)14-15-1-3-17(4-2-15)25(37)33-13-24(36)26(38)39/h1-12,24,36H,13-14H2,(H,33,37)(H,38,39)/t24-/m1/s1
InChIKeyHRIJGNOIUPZUGR-XMMPIXPASA-N
MW594.37 g/mol
LogP5.65
Rot. Bonds9

About (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 53325824) has the molecular formula C27H20Cl2F3N3O5 and a molecular weight of 594.37 g/mol. Its IUPAC name is (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID53325824
Molecular FormulaC27H20Cl2F3N3O5
Molecular Weight594.37 g/mol
Exact Mass593.07
IUPAC Name(2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NC[C@@H](O)C(=O)O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H20Cl2F3N3O5/c28-19-9-18(10-20(29)11-19)22-12-23(16-5-7-21(8-6-16)40-27(30,31)32)35(34-22)14-15-1-3-17(4-2-15)25(37)33-13-24(36)26(38)39/h1-12,24,36H,13-14H2,(H,33,37)(H,38,39)/t24-/m1/s1
InChIKeyHRIJGNOIUPZUGR-XMMPIXPASA-N
XLogP5.65
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.37
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 53325824) is (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NC[C@@H](O)C(=O)O)c1ccc(Cn2nc(-c3cc(Cl)cc(Cl)c3)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is HRIJGNOIUPZUGR-XMMPIXPASA-N. The full InChI is InChI=1S/C27H20Cl2F3N3O5/c28-19-9-18(10-20(29)11-19)22-12-23(16-5-7-21(8-6-16)40-27(30,31)32)35(34-22)14-15-1-3-17(4-2-15)25(37)33-13-24(36)26(38)39/h1-12,24,36H,13-14H2,(H,33,37)(H,38,39)/t24-/m1/s1.
What are the key properties of (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 594.37 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 53325824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).