N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide

C31H29F3N9O3+ — CID 167408225

About N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide

N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide (PubChem CID 167408225) has the molecular formula C31H29F3N9O3+ and a molecular weight of 632.63 g/mol. Its IUPAC name is N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide
• PubChem CID: 167408225
• Molecular Formula: C31H29F3N9O3+
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.23
• IUPAC Name: N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide
• SMILES: O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5n[nH][n+](C(F)(F)F)n5)CC4)c3)nc2c1)C1CCC1
• InChI: InChI=1S/C31H28F3N9O3/c32-31(33,34)43-39-27(38-40-43)26(19-5-2-1-3-6-19)41-13-15-42(16-14-41)30(45)24-17-21(11-12-35-24)29-37-23-18-22(9-10-25(23)46-29)36-28(44)20-7-4-8-20/h1-3,5-6,9-12,17-18,20,26H,4,7-8,13-16H2,(H,36,44)/p+1
• InChIKey: UPTMKMVTBZGCFP-UHFFFAOYSA-O
• XLogP: 4.06
• TPSA: 137.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide?

The IUPAC name of N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide (CID 167408225) is N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide is O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5n[nH][n+](C(F)(F)F)n5)CC4)c3)nc2c1)C1CCC1.

What is the InChIKey of N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide?

The InChIKey is UPTMKMVTBZGCFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28F3N9O3/c32-31(33,34)43-39-27(38-40-43)26(19-5-2-1-3-6-19)41-13-15-42(16-14-41)30(45)24-17-21(11-12-35-24)29-37-23-18-22(9-10-25(23)46-29)36-28(44)20-7-4-8-20/h1-3,5-6,9-12,17-18,20,26H,4,7-8,13-16H2,(H,36,44)/p+1.

What are the key properties of N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide?

N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide has a molecular weight of 632.63 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[phenyl-[3-(trifluoromethyl)-2H-tetrazol-3-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclobutanecarboxamide is sourced from PubChem (CID 167408225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).