2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

C23H18FN3O2S — CID 59520215

IUPAC2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN(Cc1cccs1)c1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H18FN3O2S/c24-18-9-7-16(8-10-18)21-11-12-25-23(26-21)27(15-19-5-3-13-30-19)14-17-4-1-2-6-20(17)22(28)29/h1-13H,14-15H2,(H,28,29)
InChIKeyCDDJJGHDNHRZMI-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.25
Rot. Bonds7

About 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 59520215) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID59520215
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN(Cc1cccs1)c1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H18FN3O2S/c24-18-9-7-16(8-10-18)21-11-12-25-23(26-21)27(15-19-5-3-13-30-19)14-17-4-1-2-6-20(17)22(28)29/h1-13H,14-15H2,(H,28,29)
InChIKeyCDDJJGHDNHRZMI-UHFFFAOYSA-N
XLogP5.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (CID 59520215) is 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is O=C(O)c1ccccc1CN(Cc1cccs1)c1nccc(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is CDDJJGHDNHRZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c24-18-9-7-16(8-10-18)21-11-12-25-23(26-21)27(15-19-5-3-13-30-19)14-17-4-1-2-6-20(17)22(28)29/h1-13H,14-15H2,(H,28,29).
What are the key properties of 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(4-fluorophenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 59520215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).