[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C29H25F2N11O2 — CID 167408104

About [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 167408104) has the molecular formula C29H25F2N11O2 and a molecular weight of 597.59 g/mol. Its IUPAC name is [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• PubChem CID: 167408104
• Molecular Formula: C29H25F2N11O2
• Molecular Weight: 597.59 g/mol
• Exact Mass: 597.22
• IUPAC Name: [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
• SMILES: Cn1ncc(-c2ccc3oc(-c4ccnc(C(=O)N5CCN([C@H](c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)n1
• InChI: InChI=1S/C29H25F2N11O2/c1-39-33-17-23(36-39)19-7-8-24-21(15-19)34-27(44-24)20-9-10-32-22(16-20)28(43)41-13-11-40(12-14-41)25(18-5-3-2-4-6-18)26-35-38-42(37-26)29(30)31/h2-10,15-17,25,29H,11-14H2,1H3/t25-/m1/s1
• InChIKey: KRMHOHMZEQJYCT-RUZDIDTESA-N
• XLogP: 3.61
• TPSA: 136.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The IUPAC name of [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 167408104) is [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

What is the SMILES notation for [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The canonical SMILES for [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is Cn1ncc(-c2ccc3oc(-c4ccnc(C(=O)N5CCN([C@H](c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)n1.

What is the InChIKey of [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

The InChIKey is KRMHOHMZEQJYCT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25F2N11O2/c1-39-33-17-23(36-39)19-7-8-24-21(15-19)34-27(44-24)20-9-10-32-22(16-20)28(43)41-13-11-40(12-14-41)25(18-5-3-2-4-6-18)26-35-38-42(37-26)29(30)31/h2-10,15-17,25,29H,11-14H2,1H3/t25-/m1/s1.

What are the key properties of [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?

[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 597.59 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(2-methyltriazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 167408104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).