N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O6 — CID 155862783

About N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)

N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862783) has the molecular formula C23H31F6N3O6 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155862783
• Molecular Formula: C23H31F6N3O6
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(NCC2CCC3C2OCCN3CC2CCOCC2)c1
• InChI: InChI=1S/C19H29N3O2.2C2HF3O2/c1-2-17(13-20-7-1)21-12-16-3-4-18-19(16)24-11-8-22(18)14-15-5-9-23-10-6-15;2*3-2(4,5)1(6)7/h1-2,7,13,15-16,18-19,21H,3-6,8-12,14H2;2*(H,6,7)
• InChIKey: RARNRGVFSAEPIG-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155862783) is N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(NCC2CCC3C2OCCN3CC2CCOCC2)c1.

What is the InChIKey of N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RARNRGVFSAEPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2C2HF3O2/c1-2-17(13-20-7-1)21-12-16-3-4-18-19(16)24-11-8-22(18)14-15-5-9-23-10-6-15;2*3-2(4,5)1(6)7/h1-2,7,13,15-16,18-19,21H,3-6,8-12,14H2;2*(H,6,7).

What are the key properties of N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid)?

N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).