[2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate

C25H26F4N6O3 — CID 66600840

About [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate

[2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 66600840) has the molecular formula C25H26F4N6O3 and a molecular weight of 534.51 g/mol. Its IUPAC name is [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
• PubChem CID: 66600840
• Molecular Formula: C25H26F4N6O3
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.20
• IUPAC Name: [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
• SMILES: O=C(OCc1cc(C(F)(F)F)ccc1F)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1
• InChI: InChI=1S/C25H26F4N6O3/c26-20-3-2-18(25(27,28)29)13-17(20)15-38-24(37)35-7-5-19(6-8-35)33-9-11-34(12-10-33)23(36)16-1-4-21-22(14-16)31-32-30-21/h1-4,13-14,19H,5-12,15H2,(H,30,31,32)
• InChIKey: UDMXBXWPFDKUOP-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?

The IUPAC name of [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate (CID 66600840) is [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate is O=C(OCc1cc(C(F)(F)F)ccc1F)N1CCC(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)CC1.

What is the InChIKey of [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?

The InChIKey is UDMXBXWPFDKUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O3/c26-20-3-2-18(25(27,28)29)13-17(20)15-38-24(37)35-7-5-19(6-8-35)33-9-11-34(12-10-33)23(36)16-1-4-21-22(14-16)31-32-30-21/h1-4,13-14,19H,5-12,15H2,(H,30,31,32).

What are the key properties of [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate?

[2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 534.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-5-(trifluoromethyl)phenyl]methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66600840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).