1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C16H21F3N4O — CID 95315380

IUPAC1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O/c1-2-14(24)22-9-3-5-11(22)12-6-4-10-23(12)15-20-8-7-13(21-15)16(17,18)19/h7-8,11-12H,2-6,9-10H2,1H3/t11-,12-/m1/s1
InChIKeyXCBDQVSFKIVUKX-VXGBXAGGSA-N
MW342.37 g/mol
LogP2.87
Rot. Bonds3

About 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95315380) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95315380
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N4O/c1-2-14(24)22-9-3-5-11(22)12-6-4-10-23(12)15-20-8-7-13(21-15)16(17,18)19/h7-8,11-12H,2-6,9-10H2,1H3/t11-,12-/m1/s1
InChIKeyXCBDQVSFKIVUKX-VXGBXAGGSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95315380) is 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1c1nccc(C(F)(F)F)n1.
What is the InChIKey of 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is XCBDQVSFKIVUKX-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-2-14(24)22-9-3-5-11(22)12-6-4-10-23(12)15-20-8-7-13(21-15)16(17,18)19/h7-8,11-12H,2-6,9-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 342.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2R)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95315380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).