methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate

C24H31FN2O2 — CID 141382270

IUPACmethyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NCC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C24H31FN2O2/c1-24(2,25)17-27-13-11-18(12-14-27)16-26-22-15-20(19-7-5-4-6-8-19)9-10-21(22)23(28)29-3/h4-10,15,18,26H,11-14,16-17H2,1-3H3
InChIKeyGYROBSXBFSSWQM-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.01
Rot. Bonds7

About methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate

methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate (PubChem CID 141382270) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate
PubChem CID141382270
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Namemethyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1NCC1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C24H31FN2O2/c1-24(2,25)17-27-13-11-18(12-14-27)16-26-22-15-20(19-7-5-4-6-8-19)9-10-21(22)23(28)29-3/h4-10,15,18,26H,11-14,16-17H2,1-3H3
InChIKeyGYROBSXBFSSWQM-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate?
The IUPAC name of methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate (CID 141382270) is methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate.
What is the SMILES notation for methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate?
The canonical SMILES for methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)cc1NCC1CCN(CC(C)(C)F)CC1.
What is the InChIKey of methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate?
The InChIKey is GYROBSXBFSSWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-24(2,25)17-27-13-11-18(12-14-27)16-26-22-15-20(19-7-5-4-6-8-19)9-10-21(22)23(28)29-3/h4-10,15,18,26H,11-14,16-17H2,1-3H3.
What are the key properties of methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate?
methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate has a molecular weight of 398.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methylamino]-4-phenylbenzoate is sourced from PubChem (CID 141382270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).