benzyl 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]-3,3-difluoropiperidine-1-carboxylate

C27H31F5N4O4 — CID 171557999

About benzyl 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]-3,3-difluoropiperidine-1-carboxylate

benzyl 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]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 171557999) has the molecular formula C27H31F5N4O4 and a molecular weight of 570.56 g/mol. Its IUPAC name is benzyl 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]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 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]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 171557999
• Molecular Formula: C27H31F5N4O4
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.23
• IUPAC Name: benzyl 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]-3,3-difluoropiperidine-1-carboxylate
• SMILES: CC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3CCN(C(=O)OCc4ccccc4)CC3(F)F)C[C@@H]2O1
• InChI: InChI=1S/C27H31F5N4O4/c1-25(2)39-19-14-36(13-18(23(19)40-25)33-22-10-6-9-20(34-22)27(30,31)32)21-11-12-35(16-26(21,28)29)24(37)38-15-17-7-4-3-5-8-17/h3-10,18-19,21,23H,11-16H2,1-2H3,(H,33,34)/t18-,19-,21?,23+/m0/s1
• InChIKey: ZKHNPFVFLREABF-LNFORUSYSA-N
• XLogP: 4.76
• TPSA: 76.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 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]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of benzyl 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]-3,3-difluoropiperidine-1-carboxylate (CID 171557999) is benzyl 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]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for benzyl 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]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for benzyl 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]-3,3-difluoropiperidine-1-carboxylate is CC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3CCN(C(=O)OCc4ccccc4)CC3(F)F)C[C@@H]2O1.

What is the InChIKey of benzyl 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]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is ZKHNPFVFLREABF-LNFORUSYSA-N. The full InChI is InChI=1S/C27H31F5N4O4/c1-25(2)39-19-14-36(13-18(23(19)40-25)33-22-10-6-9-20(34-22)27(30,31)32)21-11-12-35(16-26(21,28)29)24(37)38-15-17-7-4-3-5-8-17/h3-10,18-19,21,23H,11-16H2,1-2H3,(H,33,34)/t18-,19-,21?,23+/m0/s1.

What are the key properties of benzyl 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]-3,3-difluoropiperidine-1-carboxylate?

benzyl 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]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 570.56 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 171557999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).