2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

C28H32F3N3O3 — CID 122609099

About 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid

2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 122609099) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• PubChem CID: 122609099
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid
• SMILES: COc1cccc(N2CC3CCC(C2)C3Cc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)c1
• InChI: InChI=1S/C28H32F3N3O3/c1-17-25(14-26(35)36)34(32-27(17)28(29,30)31)21-10-6-18(7-11-21)12-24-19-8-9-20(24)16-33(15-19)22-4-3-5-23(13-22)37-2/h3-7,10-11,13,17,19-20,24-25H,8-9,12,14-16H2,1-2H3,(H,35,36)/t17-,19?,20?,24?,25-/m0/s1
• InChIKey: YXXQNXWORMBQAO-YNWXWSDQSA-N
• XLogP: 5.62
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The IUPAC name of 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid (CID 122609099) is 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is COc1cccc(N2CC3CCC(C2)C3Cc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)c1.

What is the InChIKey of 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

The InChIKey is YXXQNXWORMBQAO-YNWXWSDQSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-17-25(14-26(35)36)34(32-27(17)28(29,30)31)21-10-6-18(7-11-21)12-24-19-8-9-20(24)16-33(15-19)22-4-3-5-23(13-22)37-2/h3-7,10-11,13,17,19-20,24-25H,8-9,12,14-16H2,1-2H3,(H,35,36)/t17-,19?,20?,24?,25-/m0/s1.

What are the key properties of 2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid?

2-[(3S,4S)-2-[4-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 5.62, 7 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-[[3-(3-methoxyphenyl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 122609099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).