3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid

C36H36F3N3O4 — CID 143445963

About 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 143445963) has the molecular formula C36H36F3N3O4 and a molecular weight of 631.69 g/mol. Its IUPAC name is 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 143445963
• Molecular Formula: C36H36F3N3O4
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.27
• IUPAC Name: 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: COc1ccc(C(F)(F)F)cc1C1=NN([C@@H](C)c2ccc(C(=O)NCCC(=O)O)cc2)C(c2ccc3cc(C(C)C)ccc3c2)C1
• InChI: InChI=1S/C36H36F3N3O4/c1-21(2)25-9-10-27-18-28(12-11-26(27)17-25)32-20-31(30-19-29(36(37,38)39)13-14-33(30)46-4)41-42(32)22(3)23-5-7-24(8-6-23)35(45)40-16-15-34(43)44/h5-14,17-19,21-22,32H,15-16,20H2,1-4H3,(H,40,45)(H,43,44)/t22-,32?/m0/s1
• InChIKey: WIIGSMUFHPVQEC-LCUARMQBSA-N
• XLogP: 8.11
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid (CID 143445963) is 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid is COc1ccc(C(F)(F)F)cc1C1=NN([C@@H](C)c2ccc(C(=O)NCCC(=O)O)cc2)C(c2ccc3cc(C(C)C)ccc3c2)C1.

What is the InChIKey of 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

The InChIKey is WIIGSMUFHPVQEC-LCUARMQBSA-N. The full InChI is InChI=1S/C36H36F3N3O4/c1-21(2)25-9-10-27-18-28(12-11-26(27)17-25)32-20-31(30-19-29(36(37,38)39)13-14-33(30)46-4)41-42(32)22(3)23-5-7-24(8-6-23)35(45)40-16-15-34(43)44/h5-14,17-19,21-22,32H,15-16,20H2,1-4H3,(H,40,45)(H,43,44)/t22-,32?/m0/s1.

What are the key properties of 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid?

3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 631.69 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1S)-1-[5-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(6-propan-2-ylnaphthalen-2-yl)-3,4-dihydropyrazol-2-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143445963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).