[4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone

C31H27F2N9O3 — CID 167408335

About [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone

[4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone (PubChem CID 167408335) has the molecular formula C31H27F2N9O3 and a molecular weight of 611.61 g/mol. Its IUPAC name is [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone
• PubChem CID: 167408335
• Molecular Formula: C31H27F2N9O3
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.22
• IUPAC Name: [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone
• SMILES: O=C(c1cc(-c2nc3cc(-c4cn(C(F)F)cn4)ccc3o2)ccn1)N1CCC([C@@H](c2ccccc2)n2nnc(CO)n2)CC1
• InChI: InChI=1S/C31H27F2N9O3/c32-31(33)41-16-25(35-18-41)21-6-7-26-23(14-21)36-29(45-26)22-8-11-34-24(15-22)30(44)40-12-9-20(10-13-40)28(19-4-2-1-3-5-19)42-38-27(17-43)37-39-42/h1-8,11,14-16,18,20,28,31,43H,9-10,12-13,17H2/t28-/m1/s1
• InChIKey: VXKAEVNBZLQBGL-MUUNZHRXSA-N
• XLogP: 4.77
• TPSA: 140.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone?

The IUPAC name of [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone (CID 167408335) is [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone is O=C(c1cc(-c2nc3cc(-c4cn(C(F)F)cn4)ccc3o2)ccn1)N1CCC([C@@H](c2ccccc2)n2nnc(CO)n2)CC1.

What is the InChIKey of [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone?

The InChIKey is VXKAEVNBZLQBGL-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H27F2N9O3/c32-31(33)41-16-25(35-18-41)21-6-7-26-23(14-21)36-29(45-26)22-8-11-34-24(15-22)30(44)40-12-9-20(10-13-40)28(19-4-2-1-3-5-19)42-38-27(17-43)37-39-42/h1-8,11,14-16,18,20,28,31,43H,9-10,12-13,17H2/t28-/m1/s1.

What are the key properties of [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone?

[4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone has a molecular weight of 611.61 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[1-(difluoromethyl)imidazol-4-yl]-1,3-benzoxazol-2-yl]-2-pyridinyl]-[4-[(S)-[5-(hydroxymethyl)tetrazol-2-yl]-phenylmethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 167408335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).