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

C28H24F3N9O3 — CID 167408137

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

N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 167408137) has the molecular formula C28H24F3N9O3 and a molecular weight of 591.55 g/mol. Its IUPAC name is N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• PubChem CID: 167408137
• Molecular Formula: C28H24F3N9O3
• Molecular Weight: 591.55 g/mol
• Exact Mass: 591.20
• IUPAC Name: N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
• SMILES: CC(=O)Nc1ccc2oc(-c3cc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)ncc3F)nc2c1
• InChI: InChI=1S/C28H24F3N9O3/c1-16(41)33-18-7-8-23-21(13-18)34-26(43-23)19-14-22(32-15-20(19)29)27(42)39-11-9-38(10-12-39)24(17-5-3-2-4-6-17)25-35-37-40(36-25)28(30)31/h2-8,13-15,24,28H,9-12H2,1H3,(H,33,41)/t24-/m1/s1
• InChIKey: PDAWMQLSJWIGHB-XMMPIXPASA-N
• XLogP: 3.92
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (CID 167408137) is N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.

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

The canonical SMILES for N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-c3cc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)ncc3F)nc2c1.

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

The InChIKey is PDAWMQLSJWIGHB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24F3N9O3/c1-16(41)33-18-7-8-23-21(13-18)34-26(43-23)19-14-22(32-15-20(19)29)27(42)39-11-9-38(10-12-39)24(17-5-3-2-4-6-17)25-35-37-40(36-25)28(30)31/h2-8,13-15,24,28H,9-12H2,1H3,(H,33,41)/t24-/m1/s1.

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

N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 591.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-5-fluoro-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 167408137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).