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

C24H24FNO3S — CID 89474479

IUPAC4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C24H24FNO3S/c25-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)29-21-10-12-26(13-11-21)15-17-14-22(24(27)28)30-16-17/h1-9,14,16,21,23H,10-13,15H2,(H,27,28)
InChIKeyBRSYYQNKAFDDMS-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.36
Rot. Bonds7

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

4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 89474479) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID89474479
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Name4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)cs1
InChIInChI=1S/C24H24FNO3S/c25-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)29-21-10-12-26(13-11-21)15-17-14-22(24(27)28)30-16-17/h1-9,14,16,21,23H,10-13,15H2,(H,27,28)
InChIKeyBRSYYQNKAFDDMS-UHFFFAOYSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 89474479) is 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1cc(CN2CCC(OC(c3ccccc3)c3ccc(F)cc3)CC2)cs1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is BRSYYQNKAFDDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3S/c25-20-8-6-19(7-9-20)23(18-4-2-1-3-5-18)29-21-10-12-26(13-11-21)15-17-14-22(24(27)28)30-16-17/h1-9,14,16,21,23H,10-13,15H2,(H,27,28).
What are the key properties of 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid?
4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-fluorophenyl)-phenylmethoxy]piperidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 89474479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).