6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H23ClF3N5O4 — CID 167408978

About 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 167408978) has the molecular formula C21H23ClF3N5O4 and a molecular weight of 501.89 g/mol. Its IUPAC name is 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 167408978
• Molecular Formula: C21H23ClF3N5O4
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.14
• IUPAC Name: 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NN1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1)C1CNc2cc(Cl)ccc2O1
• InChI: InChI=1S/C21H23ClF3N5O4/c22-13-1-2-16-15(9-13)26-10-17(32-16)18(31)29-30-5-3-11(4-6-30)19-27-28-20(33-19)12-7-14(8-12)34-21(23,24)25/h1-2,9,11-12,14,17,26H,3-8,10H2,(H,29,31)
• InChIKey: QIYNBQRSAADYJH-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 101.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 167408978) is 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is O=C(NN1CCC(c2nnc(C3CC(OC(F)(F)F)C3)o2)CC1)C1CNc2cc(Cl)ccc2O1.

What is the InChIKey of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The InChIKey is QIYNBQRSAADYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O4/c22-13-1-2-16-15(9-13)26-10-17(32-16)18(31)29-30-5-3-11(4-6-30)19-27-28-20(33-19)12-7-14(8-12)34-21(23,24)25/h1-2,9,11-12,14,17,26H,3-8,10H2,(H,29,31).

What are the key properties of 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 501.89 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 167408978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).