3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid

C15H14F3N3O2S — CID 164629252

IUPAC3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCC[C@H]1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)11-3-5-19-13(20-11)10-2-1-6-21(10)8-9-4-7-24-12(9)14(22)23/h3-5,7,10H,1-2,6,8H2,(H,22,23)/t10-/m0/s1
InChIKeyXHQWTCNOKIWBDN-JTQLQIEISA-N
MW357.36 g/mol
LogP3.59
Rot. Bonds4

About 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid

3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 164629252) has the molecular formula C15H14F3N3O2S and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID164629252
Molecular FormulaC15H14F3N3O2S
Molecular Weight357.36 g/mol
Exact Mass357.08
IUPAC Name3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCC[C@H]1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N3O2S/c16-15(17,18)11-3-5-19-13(20-11)10-2-1-6-21(10)8-9-4-7-24-12(9)14(22)23/h3-5,7,10H,1-2,6,8H2,(H,22,23)/t10-/m0/s1
InChIKeyXHQWTCNOKIWBDN-JTQLQIEISA-N
XLogP3.59
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid (CID 164629252) is 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1CCC[C@H]1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is XHQWTCNOKIWBDN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14F3N3O2S/c16-15(17,18)11-3-5-19-13(20-11)10-2-1-6-21(10)8-9-4-7-24-12(9)14(22)23/h3-5,7,10H,1-2,6,8H2,(H,22,23)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid?
3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 164629252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).