5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one

C26H32F3N3O4 — CID 11225928

About 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one

5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one (PubChem CID 11225928) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one.

Molecular Properties

• Compound Name: 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one
• PubChem CID: 11225928
• Molecular Formula: C26H32F3N3O4
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.23
• IUPAC Name: 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one
• SMILES: CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cc(=O)[nH]o3)CC2)C1
• InChI: InChI=1S/C26H32F3N3O4/c1-16(2)25(24(34)32-14-18-11-19(26(27,28)29)3-4-21(18)35-15-32)8-5-20(13-25)31-9-6-17(7-10-31)22-12-23(33)30-36-22/h3-4,11-12,16-17,20H,5-10,13-15H2,1-2H3,(H,30,33)/t20-,25+/m1/s1
• InChIKey: VUSZJRWOQUFHKX-NLFFAJNJSA-N
• XLogP: 4.74
• TPSA: 78.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one?

The IUPAC name of 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one (CID 11225928) is 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one.

What is the SMILES notation for 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one?

The canonical SMILES for 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cc(=O)[nH]o3)CC2)C1.

What is the InChIKey of 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one?

The InChIKey is VUSZJRWOQUFHKX-NLFFAJNJSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-16(2)25(24(34)32-14-18-11-19(26(27,28)29)3-4-21(18)35-15-32)8-5-20(13-25)31-9-6-17(7-10-31)22-12-23(33)30-36-22/h3-4,11-12,16-17,20H,5-10,13-15H2,1-2H3,(H,30,33)/t20-,25+/m1/s1.

What are the key properties of 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one?

5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one has a molecular weight of 507.55 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-1,2-oxazol-3-one is sourced from PubChem (CID 11225928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).