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

C14H17F3N4O3 — CID 122063791

IUPAC(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccnc(N3CCOCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)10-8-21(7-9(10)12(22)23)11-1-2-18-13(19-11)20-3-5-24-6-4-20/h1-2,9-10H,3-8H2,(H,22,23)/t9-,10-/m1/s1
InChIKeyJTUFIBQDNMWWFB-NXEZZACHSA-N
MW346.31 g/mol
LogP1.01
Rot. Bonds3

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

(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063791) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063791
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(c2ccnc(N3CCOCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H17F3N4O3/c15-14(16,17)10-8-21(7-9(10)12(22)23)11-1-2-18-13(19-11)20-3-5-24-6-4-20/h1-2,9-10H,3-8H2,(H,22,23)/t9-,10-/m1/s1
InChIKeyJTUFIBQDNMWWFB-NXEZZACHSA-N
XLogP1.01
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(Methoxymethyl)-1-(pyrimidin-2-YL)pyrrolidine-3-carboxylic acid
CID 110203474
4-[4-(Methoxymethyl)-1-(pyrimidin-2-YL)pyrrolidine-3-carbonyl]morpholine
CID 124051908
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 164629679
(3R,4R)-1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidine-3-carboxylic acid
CID 164640878
5-Hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 10066074
5-Hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]pyrrolidin-2-one
CID 19903219
5-Hydroxy-1-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyrrolidin-2-one;hydrate
CID 19903227
1-[2-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 43829379

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063791) is (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(c2ccnc(N3CCOCC3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JTUFIBQDNMWWFB-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c15-14(16,17)10-8-21(7-9(10)12(22)23)11-1-2-18-13(19-11)20-3-5-24-6-4-20/h1-2,9-10H,3-8H2,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 346.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).