4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine

C12H14F5N3O — CID 157032640

IUPAC4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine
SMILESCC(C)N1C[C@H](Oc2ccnc(C(F)(F)F)n2)C(F)(F)C1
InChIInChI=1S/C12H14F5N3O/c1-7(2)20-5-8(11(13,14)6-20)21-9-3-4-18-10(19-9)12(15,16)17/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyRZIAUSJFBHWSIV-QMMMGPOBSA-N
MW311.25 g/mol
LogP2.60
Rot. Bonds3

About 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine

4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine (PubChem CID 157032640) has the molecular formula C12H14F5N3O and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine
PubChem CID157032640
Molecular FormulaC12H14F5N3O
Molecular Weight311.25 g/mol
Exact Mass311.11
IUPAC Name4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine
SMILESCC(C)N1C[C@H](Oc2ccnc(C(F)(F)F)n2)C(F)(F)C1
InChIInChI=1S/C12H14F5N3O/c1-7(2)20-5-8(11(13,14)6-20)21-9-3-4-18-10(19-9)12(15,16)17/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyRZIAUSJFBHWSIV-QMMMGPOBSA-N
XLogP2.60
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 157032703
4-(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)oxybenzonitrile
CID 157032281
5-propan-2-yl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azaspiro[2.4]heptane
CID 157032861
4-piperidin-4-yloxy-2-(trifluoromethyl)pyrimidine
CID 169314957
4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 59007235
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid
CID 155090157
4-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 135231331
6-[(3S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4,4-difluoropyrrolidin-3-yl]oxy-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine
CID 170709419
N,N-dimethyl-5-[2-[[2-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]sulfonylnaphthalen-1-amine
CID 74226388
5-[6-[3,3-difluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]-1H-pyrimidine-2,4-dione
CID 174308026
2-[(3-fluoro-1-propan-2-ylazetidin-3-yl)methoxy]-5-(trifluoromethyl)pyridine
CID 166826439
4-amino-5-oxo-6-[2-(trifluoromethyl)pyrimidin-4-yl]oxyhexanoic acid;hydrochloride
CID 155090147

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine (CID 157032640) is 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine is CC(C)N1C[C@H](Oc2ccnc(C(F)(F)F)n2)C(F)(F)C1.
What is the InChIKey of 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine?
The InChIKey is RZIAUSJFBHWSIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F5N3O/c1-7(2)20-5-8(11(13,14)6-20)21-9-3-4-18-10(19-9)12(15,16)17/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine?
4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine has a molecular weight of 311.25 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl]oxy-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157032640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).