2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde

C26H27ClF3N3O4 — CID 144629929

About 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde

2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde (PubChem CID 144629929) has the molecular formula C26H27ClF3N3O4 and a molecular weight of 537.97 g/mol. Its IUPAC name is 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
• PubChem CID: 144629929
• Molecular Formula: C26H27ClF3N3O4
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.16
• IUPAC Name: 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
• SMILES: CC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc5c(cc4Cl)OCCO5)CC3)cc2)[C@H]1CC=O
• InChI: InChI=1S/C26H27ClF3N3O4/c1-16-21(8-11-34)33(31-25(16)26(28,29)30)17-2-4-18(5-3-17)37-19-6-9-32(10-7-19)22-15-24-23(14-20(22)27)35-12-13-36-24/h2-5,11,14-16,19,21H,6-10,12-13H2,1H3/t16?,21-/m0/s1
• InChIKey: HOONUZQDOKGVHU-MRNPHLECSA-N
• XLogP: 5.49
• TPSA: 63.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

The IUPAC name of 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde (CID 144629929) is 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde.

What is the SMILES notation for 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

The canonical SMILES for 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde is CC1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc5c(cc4Cl)OCCO5)CC3)cc2)[C@H]1CC=O.

What is the InChIKey of 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

The InChIKey is HOONUZQDOKGVHU-MRNPHLECSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4/c1-16-21(8-11-34)33(31-25(16)26(28,29)30)17-2-4-18(5-3-17)37-19-6-9-32(10-7-19)22-15-24-23(14-20(22)27)35-12-13-36-24/h2-5,11,14-16,19,21H,6-10,12-13H2,1H3/t16?,21-/m0/s1.

What are the key properties of 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde has a molecular weight of 537.97 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2-[4-[1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde is sourced from PubChem (CID 144629929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).