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

C32H24Cl2F3N3O3 — CID 11585375

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

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11585375) has the molecular formula C32H24Cl2F3N3O3 and a molecular weight of 626.46 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 11585375
• Molecular Formula: C32H24Cl2F3N3O3
• Molecular Weight: 626.46 g/mol
• Exact Mass: 625.11
• IUPAC Name: 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1ccc2cc(C(F)(F)F)ccc2c1
• InChI: InChI=1S/C32H24Cl2F3N3O3/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m0/s1
• InChIKey: QMZREIRRGCJPTH-SFHVURJKSA-N
• XLogP: 8.51
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.46
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid (CID 11585375) is 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)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(C(F)(F)F)ccc2c1.

What is the InChIKey of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is QMZREIRRGCJPTH-SFHVURJKSA-N. The full InChI is InChI=1S/C32H24Cl2F3N3O3/c1-18(19-2-4-20(5-3-19)31(43)38-11-10-30(41)42)40-29(17-28(39-40)24-14-26(33)16-27(34)15-24)23-7-6-22-13-25(32(35,36)37)9-8-21(22)12-23/h2-9,12-18H,10-11H2,1H3,(H,38,43)(H,41,42)/t18-/m0/s1.

What are the key properties of 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 626.46 g/mol, XLogP of 8.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-[6-(trifluoromethyl)naphthalen-2-yl]pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11585375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).