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

C14H18F3N5O2 — CID 120923292

IUPAC(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(c2ccnc(N3CCOCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)10-8-22(7-9(10)12(18)23)11-1-2-19-13(20-11)21-3-5-24-6-4-21/h1-2,9-10H,3-8H2,(H2,18,23)/t9-,10-/m1/s1
InChIKeyZYGSXONPVCLTLY-NXEZZACHSA-N
MW345.33 g/mol
LogP0.41
Rot. Bonds3

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

(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120923292) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120923292
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Name(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CN(c2ccnc(N3CCOCC3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H18F3N5O2/c15-14(16,17)10-8-22(7-9(10)12(18)23)11-1-2-19-13(20-11)21-3-5-24-6-4-21/h1-2,9-10H,3-8H2,(H2,18,23)/t9-,10-/m1/s1
InChIKeyZYGSXONPVCLTLY-NXEZZACHSA-N
XLogP0.41
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120923292) is (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is NC(=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-carboxamide?
The InChIKey is ZYGSXONPVCLTLY-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c15-14(16,17)10-8-22(7-9(10)12(18)23)11-1-2-19-13(20-11)21-3-5-24-6-4-21/h1-2,9-10H,3-8H2,(H2,18,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 345.33 g/mol, XLogP of 0.41, 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-carboxamide is sourced from PubChem (CID 120923292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).