1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

C22H20F3N3O3S2 — CID 159666697

IUPAC1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C22H20F3N3O3S2/c23-22(24,25)16-7-5-15(6-8-16)18-13-17(26-14-27-18)9-10-20(29)19-3-1-11-28(19)33(30,31)21-4-2-12-32-21/h2,4-8,12-14,19H,1,3,9-11H2/t19-/m0/s1
InChIKeyMTMMWBYCIHXAMC-IBGZPJMESA-N
MW495.55 g/mol
LogP4.58
Rot. Bonds7

About 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 159666697) has the molecular formula C22H20F3N3O3S2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
PubChem CID159666697
Molecular FormulaC22H20F3N3O3S2
Molecular Weight495.55 g/mol
Exact Mass495.09
IUPAC Name1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C22H20F3N3O3S2/c23-22(24,25)16-7-5-15(6-8-16)18-13-17(26-14-27-18)9-10-20(29)19-3-1-11-28(19)33(30,31)21-4-2-12-32-21/h2,4-8,12-14,19H,1,3,9-11H2/t19-/m0/s1
InChIKeyMTMMWBYCIHXAMC-IBGZPJMESA-N
XLogP4.58
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 149266470
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 147726043
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)azetidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one
CID 147006050
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one
CID 153220318
1-[(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
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1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
CID 161463414
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122685874
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 162068829
3-[2-(cyclopropylamino)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 157342821
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-(4-propan-2-ylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 158245231
3-[2-benzylsulfanyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159480886
1-(cyclohexylmethylamino)-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]butan-2-one
CID 160989025

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 159666697) is 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is MTMMWBYCIHXAMC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20F3N3O3S2/c23-22(24,25)16-7-5-15(6-8-16)18-13-17(26-14-27-18)9-10-20(29)19-3-1-11-28(19)33(30,31)21-4-2-12-32-21/h2,4-8,12-14,19H,1,3,9-11H2/t19-/m0/s1.
What are the key properties of 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?
1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 495.55 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 159666697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).