(4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one

C19H23F3N4O3 — CID 165101947

IUPAC(4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC(c3cnc(N4CCC(C(F)(F)F)C4)nc3)C2)CO1
InChIInChI=1S/C19H23F3N4O3/c20-19(21,22)15-3-4-25(10-15)18-23-6-13(7-24-18)14-8-26(9-14)16(27)2-1-12-5-17(28)29-11-12/h6-7,12,14-15H,1-5,8-11H2/t12-,15?/m0/s1
InChIKeyYMDKTCIBNQYWJP-SFVWDYPZSA-N
MW412.41 g/mol
LogP2.13
Rot. Bonds5

About (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one

(4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one (PubChem CID 165101947) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one
PubChem CID165101947
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name(4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one
SMILESO=C1C[C@H](CCC(=O)N2CC(c3cnc(N4CCC(C(F)(F)F)C4)nc3)C2)CO1
InChIInChI=1S/C19H23F3N4O3/c20-19(21,22)15-3-4-25(10-15)18-23-6-13(7-24-18)14-8-26(9-14)16(27)2-1-12-5-17(28)29-11-12/h6-7,12,14-15H,1-5,8-11H2/t12-,15?/m0/s1
InChIKeyYMDKTCIBNQYWJP-SFVWDYPZSA-N
XLogP2.13
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one?
The IUPAC name of (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one (CID 165101947) is (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one.
What is the SMILES notation for (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one?
The canonical SMILES for (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one is O=C1C[C@H](CCC(=O)N2CC(c3cnc(N4CCC(C(F)(F)F)C4)nc3)C2)CO1.
What is the InChIKey of (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one?
The InChIKey is YMDKTCIBNQYWJP-SFVWDYPZSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c20-19(21,22)15-3-4-25(10-15)18-23-6-13(7-24-18)14-8-26(9-14)16(27)2-1-12-5-17(28)29-11-12/h6-7,12,14-15H,1-5,8-11H2/t12-,15?/m0/s1.
What are the key properties of (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one?
(4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one has a molecular weight of 412.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-oxo-3-[3-[2-[3-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]azetidin-1-yl]propyl]oxolan-2-one is sourced from PubChem (CID 165101947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).