(3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H19F3N4O2 — CID 122063792

IUPAC(3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccnc(N3CCCCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)11-9-22(8-10(11)13(23)24)12-4-5-19-14(20-12)21-6-2-1-3-7-21/h4-5,10-11H,1-3,6-9H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyBSDMNTSVODBBMH-GHMZBOCLSA-N
MW344.34 g/mol
LogP2.17
Rot. Bonds3

About (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063792) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063792
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Name(3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccnc(N3CCCCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H19F3N4O2/c16-15(17,18)11-9-22(8-10(11)13(23)24)12-4-5-19-14(20-12)21-6-2-1-3-7-21/h4-5,10-11H,1-3,6-9H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyBSDMNTSVODBBMH-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

Analyze (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-(Pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 2767267
Bmy 21502
CID 129930
1-(2-Chloropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 45789847
1-(Pyrimidin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 67239180
1-(6-(1H-imidazol-1-yl)pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 71778750
[(3R*,4R*)-1-(2-amino-4-pyrimidinyl)-4-(1-piperidinylmethyl)-3-pyrrolidinyl]methanol
CID 72890329
1-(Pyrimidin-4-yl)piperidine-3-carboxylic acid hydrochloride
CID 177800057
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
2-(Cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744014
2-(Cyclobutylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118744978
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063792) is (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ccnc(N3CCCCC3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BSDMNTSVODBBMH-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c16-15(17,18)11-9-22(8-10(11)13(23)24)12-4-5-19-14(20-12)21-6-2-1-3-7-21/h4-5,10-11H,1-3,6-9H2,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-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-(2-piperidin-1-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).