cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

C30H29FN9O3+ — CID 167408189

About cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (PubChem CID 167408189) has the molecular formula C30H29FN9O3+ and a molecular weight of 585.64 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• PubChem CID: 167408189
• Molecular Formula: C30H29FN9O3+
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.26
• IUPAC Name: cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide
• SMILES: [2H]C([2H])([2H])[n+]1[nH]nnc1[C@H](c1ccccc1)N1CCN(C(=O)c2cc(-c3nc4cc(NC(=O)[C@@H]5C[C@@H]5F)ccc4o3)ccn2)CC1
• InChI: InChI=1S/C30H28FN9O3/c1-38-27(35-36-37-38)26(18-5-3-2-4-6-18)39-11-13-40(14-12-39)30(42)24-15-19(9-10-32-24)29-34-23-16-20(7-8-25(23)43-29)33-28(41)21-17-22(21)31/h2-10,15-16,21-22,26H,11-14,17H2,1H3,(H,33,41)/p+1/t21-,22+,26+/m1/s1/i1D3
• InChIKey: WAOXXMXDCSSTFW-SCTLZBHKSA-O
• XLogP: 2.68
• TPSA: 137.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	2.68
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 cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide (CID 167408189) is cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is [2H]C([2H])([2H])[n+]1[nH]nnc1[C@H](c1ccccc1)N1CCN(C(=O)c2cc(-c3nc4cc(NC(=O)[C@@H]5C[C@@H]5F)ccc4o3)ccn2)CC1.

What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

The InChIKey is WAOXXMXDCSSTFW-SCTLZBHKSA-O. The full InChI is InChI=1S/C30H28FN9O3/c1-38-27(35-36-37-38)26(18-5-3-2-4-6-18)39-11-13-40(14-12-39)30(42)24-15-19(9-10-32-24)29-34-23-16-20(7-8-25(23)43-29)33-28(41)21-17-22(21)31/h2-10,15-16,21-22,26H,11-14,17H2,1H3,(H,33,41)/p+1/t21-,22+,26+/m1/s1/i1D3.

What are the key properties of cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide?

cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide has a molecular weight of 585.64 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-fluoro-N-[2-[2-[4-[(S)-phenyl-[1-(trideuteriomethyl)-2H-tetrazol-1-ium-5-yl]methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167408189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).