4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile

C24H21F3N4OS — CID 160650964

IUPAC4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(-c3ccsc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C24H21F3N4OS/c25-24(26,27)23-29-19(18-10-12-33-15-18)13-22(30-23)31-11-2-4-20(31)21(32)5-1-3-16-6-8-17(14-28)9-7-16/h6-10,12-13,15,20H,1-5,11H2/t20-/m0/s1
InChIKeyTWNWXHMODMSLFX-FQEVSTJZSA-N
MW470.52 g/mol
LogP5.66
Rot. Bonds7

About 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile

4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile (PubChem CID 160650964) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
PubChem CID160650964
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(-c3ccsc3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C24H21F3N4OS/c25-24(26,27)23-29-19(18-10-12-33-15-18)13-22(30-23)31-11-2-4-20(31)21(32)5-1-3-16-6-8-17(14-28)9-7-16/h6-10,12-13,15,20H,1-5,11H2/t20-/m0/s1
InChIKeyTWNWXHMODMSLFX-FQEVSTJZSA-N
XLogP5.66
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
CID 159952683
4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
CID 153245089
4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
CID 161000589
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217673
N-[2-(4-cyanophenyl)ethyl]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217677
(2S)-1-[6-[4-(aminomethyl)phenyl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218257
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-propylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 162143124
2-[3-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]propylcarbamoylamino]acetic acid
CID 159020494
N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218016
N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-ethoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218015
3-[2-[4-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]ethylcarbamoylamino]propane-1-sulfonic acid
CID 146217686
4-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxopropyl]butanamide
CID 157466407

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
The IUPAC name of 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile (CID 160650964) is 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile.
What is the SMILES notation for 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
The canonical SMILES for 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile is N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(-c3ccsc3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
The InChIKey is TWNWXHMODMSLFX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c25-24(26,27)23-29-19(18-10-12-33-15-18)13-22(30-23)31-11-2-4-20(31)21(32)5-1-3-16-6-8-17(14-28)9-7-16/h6-10,12-13,15,20H,1-5,11H2/t20-/m0/s1.
What are the key properties of 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile has a molecular weight of 470.52 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile is sourced from PubChem (CID 160650964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).