(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H19F3N4O2 — CID 122064017

IUPAC(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCCC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)11-8-22(7-10(11)14(23)24)13-6-12(19-9-20-13)21-4-2-1-3-5-21/h6,9-11H,1-5,7-8H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyGAUIMLPWYWDWLL-GHMZBOCLSA-N
MW344.34 g/mol
LogP2.17
Rot. Bonds3

About (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064017) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064017
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2cc(N3CCCCC3)ncn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)11-8-22(7-10(11)14(23)24)13-6-12(19-9-20-13)21-4-2-1-3-5-21/h6,9-11H,1-5,7-8H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyGAUIMLPWYWDWLL-GHMZBOCLSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064017) is (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2cc(N3CCCCC3)ncn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GAUIMLPWYWDWLL-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c16-15(17,18)11-8-22(7-10(11)14(23)24)13-6-12(19-9-20-13)21-4-2-1-3-5-21/h6,9-11H,1-5,7-8H2,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 344.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).