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

C30H27F2N9O4 — CID 167408331

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

N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide (PubChem CID 167408331) has the molecular formula C30H27F2N9O4 and a molecular weight of 615.60 g/mol. Its IUPAC name is N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide
• PubChem CID: 167408331
• Molecular Formula: C30H27F2N9O4
• Molecular Weight: 615.60 g/mol
• Exact Mass: 615.22
• IUPAC Name: N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide
• SMILES: O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1)C1CCO1
• InChI: InChI=1S/C30H27F2N9O4/c31-30(32)41-37-26(36-38-41)25(18-4-2-1-3-5-18)39-11-13-40(14-12-39)29(43)22-16-19(8-10-33-22)28-35-21-17-20(6-7-23(21)45-28)34-27(42)24-9-15-44-24/h1-8,10,16-17,24-25,30H,9,11-15H2,(H,34,42)
• InChIKey: GDZSXQJUIMXTGN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 144.40 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	615.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide?

The IUPAC name of N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide (CID 167408331) is N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide.

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

The canonical SMILES for N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide is O=C(Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1)C1CCO1.

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

The InChIKey is GDZSXQJUIMXTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N9O4/c31-30(32)41-37-26(36-38-41)25(18-4-2-1-3-5-18)39-11-13-40(14-12-39)29(43)22-16-19(8-10-33-22)28-35-21-17-20(6-7-23(21)45-28)34-27(42)24-9-15-44-24/h1-8,10,16-17,24-25,30H,9,11-15H2,(H,34,42).

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

N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide has a molecular weight of 615.60 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]oxetane-2-carboxamide is sourced from PubChem (CID 167408331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).