4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C27H28F2N2O2S — CID 137422537

IUPAC4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(F)(CNC3CC3c3ccc(-c4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C27H28F2N2O2S/c28-21-7-5-19(6-8-21)24-9-10-25(34-24)22-15-23(22)30-17-27(29)11-13-31(14-12-27)16-18-1-3-20(4-2-18)26(32)33/h1-10,22-23,30H,11-17H2,(H,32,33)
InChIKeyJJPJPVWPQLNCNI-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.70
Rot. Bonds8

About 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 137422537) has the molecular formula C27H28F2N2O2S and a molecular weight of 482.60 g/mol. Its IUPAC name is 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID137422537
Molecular FormulaC27H28F2N2O2S
Molecular Weight482.60 g/mol
Exact Mass482.18
IUPAC Name4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(F)(CNC3CC3c3ccc(-c4ccc(F)cc4)s3)CC2)cc1
InChIInChI=1S/C27H28F2N2O2S/c28-21-7-5-19(6-8-21)24-9-10-25(34-24)22-15-23(22)30-17-27(29)11-13-31(14-12-27)16-18-1-3-20(4-2-18)26(32)33/h1-10,22-23,30H,11-17H2,(H,32,33)
InChIKeyJJPJPVWPQLNCNI-UHFFFAOYSA-N
XLogP5.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 137422537) is 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(F)(CNC3CC3c3ccc(-c4ccc(F)cc4)s3)CC2)cc1.
What is the InChIKey of 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is JJPJPVWPQLNCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2S/c28-21-7-5-19(6-8-21)24-9-10-25(34-24)22-15-23(22)30-17-27(29)11-13-31(14-12-27)16-18-1-3-20(4-2-18)26(32)33/h1-10,22-23,30H,11-17H2,(H,32,33).
What are the key properties of 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 482.60 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-4-[[[2-[5-(4-fluorophenyl)thiophen-2-yl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 137422537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).