3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

C32H24Cl2F3N3O4 — CID 11585452

IUPAC3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIInChI=1S/C32H24Cl2F3N3O4/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-13-25(33)16-26(34)14-24)23-7-6-22-15-27(44-32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m1/s1
InChIKeyQLCNDVIJFAHAFO-GOSISDBHSA-N
MW642.46 g/mol
LogP8.39
Rot. Bonds9

About 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11585452) has the molecular formula C32H24Cl2F3N3O4 and a molecular weight of 642.46 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11585452
Molecular FormulaC32H24Cl2F3N3O4
Molecular Weight642.46 g/mol
Exact Mass641.11
IUPAC Name3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
SMILESC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1
InChIInChI=1S/C32H24Cl2F3N3O4/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-13-25(33)16-26(34)14-24)23-7-6-22-15-27(44-32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m1/s1
InChIKeyQLCNDVIJFAHAFO-GOSISDBHSA-N
XLogP8.39
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.46
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 11585452) is 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(OC(F)(F)F)ccc2c1.
What is the InChIKey of 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is QLCNDVIJFAHAFO-GOSISDBHSA-N. The full InChI is InChI=1S/C32H24Cl2F3N3O4/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-13-25(33)16-26(34)14-24)23-7-6-22-15-27(44-32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 642.46 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethoxy)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11585452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).