propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C27H31F2N3O3 — CID 123197876

About propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 123197876) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 123197876
• Molecular Formula: C27H31F2N3O3
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.23
• IUPAC Name: propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(OCC3=C(F)CCC=C3F)c2)CC1
• InChI: InChI=1S/C27H31F2N3O3/c1-19(2)35-27(33)22-8-5-11-30-26(22)32-14-12-31(13-15-32)17-20-6-3-7-21(16-20)34-18-23-24(28)9-4-10-25(23)29/h3,5-9,11,16,19H,4,10,12-15,17-18H2,1-2H3
• InChIKey: LXTDHMPLZBGUJY-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 123197876) is propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(OCC3=C(F)CCC=C3F)c2)CC1.

What is the InChIKey of propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is LXTDHMPLZBGUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O3/c1-19(2)35-27(33)22-8-5-11-30-26(22)32-14-12-31(13-15-32)17-20-6-3-7-21(16-20)34-18-23-24(28)9-4-10-25(23)29/h3,5-9,11,16,19H,4,10,12-15,17-18H2,1-2H3.

What are the key properties of propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 483.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[[3-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methoxy]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 123197876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).