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

C17H23F3N4O — CID 45224737

IUPAC4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)6-2-15(25)24-11-5-14(12-24)13-3-9-23(10-4-13)16-21-7-1-8-22-16/h1,7-8,13-14H,2-6,9-12H2
InChIKeyVOVRXWLVPFBTCS-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.88
Rot. Bonds4

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

4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 45224737) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID45224737
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Name4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)6-2-15(25)24-11-5-14(12-24)13-3-9-23(10-4-13)16-21-7-1-8-22-16/h1,7-8,13-14H,2-6,9-12H2
InChIKeyVOVRXWLVPFBTCS-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

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CID 183092
Bmy 21502
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CID 727067
US11142526, Example 32
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CID 3074862
4,4,4-Trifluoro-1-[4-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)-1-piperidyl]butan-1-one
CID 56945953
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CID 9799246
N-(cyclohexylmethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
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CID 3224207
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CID 3232641

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one (CID 45224737) is 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is VOVRXWLVPFBTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O/c18-17(19,20)6-2-15(25)24-11-5-14(12-24)13-3-9-23(10-4-13)16-21-7-1-8-22-16/h1,7-8,13-14H,2-6,9-12H2.
What are the key properties of 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 356.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 45224737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).