1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide

C12H15F3N4O2 — CID 103755833

IUPAC1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CCCN1c1ncccn1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9(20)7-18-10(21)8-3-1-6-19(8)11-16-4-2-5-17-11/h2,4-5,8-9,20H,1,3,6-7H2,(H,18,21)
InChIKeyATJPUFINDZDRIY-UHFFFAOYSA-N
MW304.27 g/mol
LogP0.48
Rot. Bonds4

About 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide

1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide (PubChem CID 103755833) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
PubChem CID103755833
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(O)C(F)(F)F)C1CCCN1c1ncccn1
InChIInChI=1S/C12H15F3N4O2/c13-12(14,15)9(20)7-18-10(21)8-3-1-6-19(8)11-16-4-2-5-17-11/h2,4-5,8-9,20H,1,3,6-7H2,(H,18,21)
InChIKeyATJPUFINDZDRIY-UHFFFAOYSA-N
XLogP0.48
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11516136
cis-((3R,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565582
cis-((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)(3,3,4,4-tetrafluoropyrrolidin-1-yl)methanone
CID 44565583
cis-(3-fluoroazetidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565585
cis-((R)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565890
cis-((S)-3-fluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565891
cis-((3S,4R)-3,4-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565892
cis-(3,3-difluoroazetidin-1-yl)((2S,4S)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565586
trans-(3,3-difluoropyrrolidin-1-yl)((2S,4R)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565611
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-ium-2-yl]methanone
CID 72199837
(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide
CID 118753278
(3,3-difluoropyrrolidin-1-yl)-[(2S,4S)-4-(4-(214C)pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-2-yl]methanone
CID 118753031

Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide (CID 103755833) is 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide is O=C(NCC(O)C(F)(F)F)C1CCCN1c1ncccn1.
What is the InChIKey of 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
The InChIKey is ATJPUFINDZDRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c13-12(14,15)9(20)7-18-10(21)8-3-1-6-19(8)11-16-4-2-5-17-11/h2,4-5,8-9,20H,1,3,6-7H2,(H,18,21).
What are the key properties of 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide?
1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 304.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 103755833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).