methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate

C25H26FNO3S — CID 54673305

IUPACmethyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C25H26FNO3S/c1-29-25(28)23-15-18(17-31-23)16-27-13-11-22(12-14-27)30-24(19-5-3-2-4-6-19)20-7-9-21(26)10-8-20/h2-10,15,17,22,24H,11-14,16H2,1H3
InChIKeyPMYNKRVULHHSTF-UHFFFAOYSA-N
MW439.55 g/mol
LogP5.44
Rot. Bonds7

About methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate

methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 54673305) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID54673305
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Namemethyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C25H26FNO3S/c1-29-25(28)23-15-18(17-31-23)16-27-13-11-22(12-14-27)30-24(19-5-3-2-4-6-19)20-7-9-21(26)10-8-20/h2-10,15,17,22,24H,11-14,16H2,1H3
InChIKeyPMYNKRVULHHSTF-UHFFFAOYSA-N
XLogP5.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate (CID 54673305) is methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate is COC(=O)c1cc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is PMYNKRVULHHSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-29-25(28)23-15-18(17-31-23)16-27-13-11-22(12-14-27)30-24(19-5-3-2-4-6-19)20-7-9-21(26)10-8-20/h2-10,15,17,22,24H,11-14,16H2,1H3.
What are the key properties of methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate?
methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 439.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 54673305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).