2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C24H24Cl2F3N3O3 — CID 90151466

About 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151466) has the molecular formula C24H24Cl2F3N3O3 and a molecular weight of 530.37 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 90151466
• Molecular Formula: C24H24Cl2F3N3O3
• Molecular Weight: 530.37 g/mol
• Exact Mass: 529.11
• IUPAC Name: 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(Cl)ccc4Cl)CC3)cc2)[C@H]1CC(=O)O
• InChI: InChI=1S/C24H24Cl2F3N3O3/c1-14-20(13-22(33)34)32(30-23(14)24(27,28)29)16-3-5-17(6-4-16)35-18-8-10-31(11-9-18)21-12-15(25)2-7-19(21)26/h2-7,12,14,18,20H,8-11,13H2,1H3,(H,33,34)/t14-,20-/m0/s1
• InChIKey: OXMHBUYUBLHCHW-XOBRGWDASA-N
• XLogP: 6.26
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.37
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151466) is 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is C[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(Cl)ccc4Cl)CC3)cc2)[C@H]1CC(=O)O.

What is the InChIKey of 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is OXMHBUYUBLHCHW-XOBRGWDASA-N. The full InChI is InChI=1S/C24H24Cl2F3N3O3/c1-14-20(13-22(33)34)32(30-23(14)24(27,28)29)16-3-5-17(6-4-16)35-18-8-10-31(11-9-18)21-12-15(25)2-7-19(21)26/h2-7,12,14,18,20H,8-11,13H2,1H3,(H,33,34)/t14-,20-/m0/s1.

What are the key properties of 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 530.37 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-2-[4-[1-(2,5-dichlorophenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).