5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C21H19F3N4O2S — CID 91024948

IUPAC5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(NC3CCN(c4nccc(C(F)(F)F)n4)CC3)c2)s1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)18-6-9-25-20(27-18)28-10-7-14(8-11-28)26-15-3-1-2-13(12-15)16-4-5-17(31-16)19(29)30/h1-6,9,12,14,26H,7-8,10-11H2,(H,29,30)
InChIKeyVGQRLEMZZXALFH-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.00
Rot. Bonds5

About 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 91024948) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID91024948
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc(NC3CCN(c4nccc(C(F)(F)F)n4)CC3)c2)s1
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)18-6-9-25-20(27-18)28-10-7-14(8-11-28)26-15-3-1-2-13(12-15)16-4-5-17(31-16)19(29)30/h1-6,9,12,14,26H,7-8,10-11H2,(H,29,30)
InChIKeyVGQRLEMZZXALFH-UHFFFAOYSA-N
XLogP5.00
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 91024948) is 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cccc(NC3CCN(c4nccc(C(F)(F)F)n4)CC3)c2)s1.
What is the InChIKey of 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is VGQRLEMZZXALFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)18-6-9-25-20(27-18)28-10-7-14(8-11-28)26-15-3-1-2-13(12-15)16-4-5-17(31-16)19(29)30/h1-6,9,12,14,26H,7-8,10-11H2,(H,29,30).
What are the key properties of 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 448.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91024948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).