2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

C13H12F3N3S — CID 97012968

IUPAC2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCC[C@H]2c2cccs2)n1
InChIInChI=1S/C13H12F3N3S/c14-13(15,16)11-5-6-17-12(18-11)19-7-1-3-9(19)10-4-2-8-20-10/h2,4-6,8-9H,1,3,7H2/t9-/m0/s1
InChIKeyFNMUQLBESMWBIU-VIFPVBQESA-N
MW299.32 g/mol
LogP3.90
Rot. Bonds2

About 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine

2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (PubChem CID 97012968) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
PubChem CID97012968
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Name2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ccnc(N2CCC[C@H]2c2cccs2)n1
InChIInChI=1S/C13H12F3N3S/c14-13(15,16)11-5-6-17-12(18-11)19-7-1-3-9(19)10-4-2-8-20-10/h2,4-6,8-9H,1,3,7H2/t9-/m0/s1
InChIKeyFNMUQLBESMWBIU-VIFPVBQESA-N
XLogP3.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine (CID 97012968) is 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ccnc(N2CCC[C@H]2c2cccs2)n1.
What is the InChIKey of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is FNMUQLBESMWBIU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12F3N3S/c14-13(15,16)11-5-6-17-12(18-11)19-7-1-3-9(19)10-4-2-8-20-10/h2,4-6,8-9H,1,3,7H2/t9-/m0/s1.
What are the key properties of 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine?
2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 299.32 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 97012968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).