tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate

C24H35F3N4O4 — CID 171557467

About tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate (PubChem CID 171557467) has the molecular formula C24H35F3N4O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• PubChem CID: 171557467
• Molecular Formula: C24H35F3N4O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.26
• IUPAC Name: tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2C[C@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)CC1
• InChI: InChI=1S/C24H35F3N4O4/c1-22(2,3)35-21(32)30-11-9-15(10-12-30)31-13-16(20-17(14-31)33-23(4,5)34-20)28-19-8-6-7-18(29-19)24(25,26)27/h6-8,15-17,20H,9-14H2,1-5H3,(H,28,29)/t16-,17-,20+/m0/s1
• InChIKey: PAOJAXDQNOXGNT-ABSDTBQOSA-N
• XLogP: 4.12
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate (CID 171557467) is tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C[C@H](Nc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)CC1.

What is the InChIKey of tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate?

The InChIKey is PAOJAXDQNOXGNT-ABSDTBQOSA-N. The full InChI is InChI=1S/C24H35F3N4O4/c1-22(2,3)35-21(32)30-11-9-15(10-12-30)31-13-16(20-17(14-31)33-23(4,5)34-20)28-19-8-6-7-18(29-19)24(25,26)27/h6-8,15-17,20H,9-14H2,1-5H3,(H,28,29)/t16-,17-,20+/m0/s1.

What are the key properties of tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171557467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).