1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate

C33H36F2N3O4- — CID 140814989

IUPAC1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1cc(C2CCN(C3COC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1
InChIInChI=1S/C33H37F2N3O4/c1-21-15-24(22-7-11-37(12-8-22)27-19-41-20-27)5-6-25(21)18-42-32-28(16-26(34)17-29(32)35)30-3-2-4-31(36-30)38-13-9-23(10-14-38)33(39)40/h2-6,15-17,22-23,27H,7-14,18-20H2,1H3,(H,39,40)/p-1
InChIKeyZOJCGMPWCRHRNL-UHFFFAOYSA-M
MW576.66 g/mol
LogP4.46
Rot. Bonds8

About 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate

1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 140814989) has the molecular formula C33H36F2N3O4- and a molecular weight of 576.66 g/mol. Its IUPAC name is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID140814989
Molecular FormulaC33H36F2N3O4-
Molecular Weight576.66 g/mol
Exact Mass576.27
IUPAC Name1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1cc(C2CCN(C3COC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1
InChIInChI=1S/C33H37F2N3O4/c1-21-15-24(22-7-11-37(12-8-22)27-19-41-20-27)5-6-25(21)18-42-32-28(16-26(34)17-29(32)35)30-3-2-4-31(36-30)38-13-9-23(10-14-38)33(39)40/h2-6,15-17,22-23,27H,7-14,18-20H2,1H3,(H,39,40)/p-1
InChIKeyZOJCGMPWCRHRNL-UHFFFAOYSA-M
XLogP4.46
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.66
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 140814989) is 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is Cc1cc(C2CCN(C3COC3)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1.
What is the InChIKey of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is ZOJCGMPWCRHRNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H37F2N3O4/c1-21-15-24(22-7-11-37(12-8-22)27-19-41-20-27)5-6-25(21)18-42-32-28(16-26(34)17-29(32)35)30-3-2-4-31(36-30)38-13-9-23(10-14-38)33(39)40/h2-6,15-17,22-23,27H,7-14,18-20H2,1H3,(H,39,40)/p-1.
What are the key properties of 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 576.66 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 140814989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).