N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide

C31H28F2N11O3+ — CID 167407978

About N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide

N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide (PubChem CID 167407978) has the molecular formula C31H28F2N11O3+ and a molecular weight of 640.64 g/mol. Its IUPAC name is N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide
• PubChem CID: 167407978
• Molecular Formula: C31H28F2N11O3+
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.23
• IUPAC Name: N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide
• SMILES: Cn1cncc1C(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5n[nH][n+](C(F)F)n5)CC4)c3)nc2c1
• InChI: InChI=1S/C31H27F2N11O3/c1-41-18-34-17-24(41)28(45)36-21-7-8-25-22(16-21)37-29(47-25)20-9-10-35-23(15-20)30(46)43-13-11-42(12-14-43)26(19-5-3-2-4-6-19)27-38-40-44(39-27)31(32)33/h2-10,15-18,26,31H,11-14H2,1H3,(H,36,45)/p+1
• InChIKey: VCDCPMVETGYDQQ-UHFFFAOYSA-O
• XLogP: 3.22
• TPSA: 154.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide (CID 167407978) is N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5n[nH][n+](C(F)F)n5)CC4)c3)nc2c1.

What is the InChIKey of N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide?

The InChIKey is VCDCPMVETGYDQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27F2N11O3/c1-41-18-34-17-24(41)28(45)36-21-7-8-25-22(16-21)37-29(47-25)20-9-10-35-23(15-20)30(46)43-13-11-42(12-14-43)26(19-5-3-2-4-6-19)27-38-40-44(39-27)31(32)33/h2-10,15-18,26,31H,11-14H2,1H3,(H,36,45)/p+1.

What are the key properties of N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide?

N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 640.64 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[3-(difluoromethyl)-2H-tetrazol-3-ium-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 167407978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).