3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

C16H21F3N4O — CID 45227957

IUPAC3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H21F3N4O/c17-16(18,19)10-14(24)23-9-4-13(11-23)12-2-7-22(8-3-12)15-20-5-1-6-21-15/h1,5-6,12-13H,2-4,7-11H2
InChIKeyPDPQXRXPSFTXSX-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.49
Rot. Bonds3

About 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 45227957) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID45227957
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C16H21F3N4O/c17-16(18,19)10-14(24)23-9-4-13(11-23)12-2-7-22(8-3-12)15-20-5-1-6-21-15/h1,5-6,12-13H,2-4,7-11H2
InChIKeyPDPQXRXPSFTXSX-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

Bmy 21502
CID 129930
Cyclohexyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 727067
2,2,2-Trifluoro-1-(4-pyrimidin-2-ylpiperazinyl)ethan-1-one
CID 753091
US11142526, Example 32
CID 137525033
methyl (5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3233892
N-Ethyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
CID 3224207
1-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3232641
1-(2-Pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)ethanone
CID 3234494
2-(4-{1-[3-(1H-pyrazol-1-yl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine
CID 45206678
N-[2-(pyrimidin-2-ylamino)ethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084899
N-[2-(pyrimidin-2-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 53501242
N-[2-(pyrimidin-2-ylamino)ethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 53502240

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (CID 45227957) is 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PDPQXRXPSFTXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c17-16(18,19)10-14(24)23-9-4-13(11-23)12-2-7-22(8-3-12)15-20-5-1-6-21-15/h1,5-6,12-13H,2-4,7-11H2.
What are the key properties of 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 342.37 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 45227957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).