2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde

C23H27F3N4O2S — CID 144629939

About 2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde

2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde (PubChem CID 144629939) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
• PubChem CID: 144629939
• Molecular Formula: C23H27F3N4O2S
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.18
• IUPAC Name: 2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde
• SMILES: Cc1nc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)[C@@H]4CC=O)cc3)CC2)s1
• InChI: InChI=1S/C23H27F3N4O2S/c1-14-20(10-13-31)30(28-21(14)23(24,25)26)17-4-6-18(7-5-17)32-19-8-11-29(12-9-19)22-15(2)27-16(3)33-22/h4-7,13-14,19-20H,8-12H2,1-3H3/t14?,20-/m0/s1
• InChIKey: RZUZFJUEJCHIGK-LGTGAQBVSA-N
• XLogP: 5.14
• TPSA: 58.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde (CID 144629939) is 2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde?

The canonical SMILES for 2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde is Cc1nc(C)c(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)C(C)[C@@H]4CC=O)cc3)CC2)s1.

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

The InChIKey is RZUZFJUEJCHIGK-LGTGAQBVSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c1-14-20(10-13-31)30(28-21(14)23(24,25)26)17-4-6-18(7-5-17)32-19-8-11-29(12-9-19)22-15(2)27-16(3)33-22/h4-7,13-14,19-20H,8-12H2,1-3H3/t14?,20-/m0/s1.

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

2-[(3S)-2-[4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde has a molecular weight of 480.56 g/mol, XLogP of 5.14, 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-(2,4-dimethyl-1,3-thiazol-5-yl)piperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]acetaldehyde is sourced from PubChem (CID 144629939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).