(3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

C29H36F2N4O2 — CID 126640175

About (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (PubChem CID 126640175) has the molecular formula C29H36F2N4O2 and a molecular weight of 510.63 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• PubChem CID: 126640175
• Molecular Formula: C29H36F2N4O2
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.28
• IUPAC Name: (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• SMILES: CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(F)(F)C5)CC4)cc3)CC2)nc1
• InChI: InChI=1S/C29H36F2N4O2/c1-2-21-17-32-28(33-18-21)34-14-11-22(12-15-34)19-37-26-9-7-24(8-10-26)23-3-5-25(6-4-23)27(36)35-16-13-29(30,31)20-35/h3,7-10,17-18,22,25H,2,4-6,11-16,19-20H2,1H3
• InChIKey: VGQVGYQRHKMLKN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (CID 126640175) is (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(F)(F)C5)CC4)cc3)CC2)nc1.

What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The InChIKey is VGQVGYQRHKMLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O2/c1-2-21-17-32-28(33-18-21)34-14-11-22(12-15-34)19-37-26-9-7-24(8-10-26)23-3-5-25(6-4-23)27(36)35-16-13-29(30,31)20-35/h3,7-10,17-18,22,25H,2,4-6,11-16,19-20H2,1H3.

What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

(3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone has a molecular weight of 510.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoropyrrolidin-1-yl)-[4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 126640175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).