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

C28H34F3N5O — CID 153245089

IUPAC4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
SMILESCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C28H34F3N5O/c1-2-5-20-13-16-35(17-14-20)25-18-26(34-27(33-25)28(29,30)31)36-15-4-7-23(36)24(37)8-3-6-21-9-11-22(19-32)12-10-21/h9-12,18,20,23H,2-8,13-17H2,1H3/t23-/m0/s1
InChIKeyWSFFQDVDFUQXIQ-QHCPKHFHSA-N
MW513.61 g/mol
LogP5.94
Rot. Bonds9

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

4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile (PubChem CID 153245089) has the molecular formula C28H34F3N5O and a molecular weight of 513.61 g/mol. Its IUPAC name is 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile.

Molecular Properties

Compound Name4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
PubChem CID153245089
Molecular FormulaC28H34F3N5O
Molecular Weight513.61 g/mol
Exact Mass513.27
IUPAC Name4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
SMILESCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C28H34F3N5O/c1-2-5-20-13-16-35(17-14-20)25-18-26(34-27(33-25)28(29,30)31)36-15-4-7-23(36)24(37)8-3-6-21-9-11-22(19-32)12-10-21/h9-12,18,20,23H,2-8,13-17H2,1H3/t23-/m0/s1
InChIKeyWSFFQDVDFUQXIQ-QHCPKHFHSA-N
XLogP5.94
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
CID 161000589
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
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
(2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide
CID 157387095
(2S)-2-amino-N-[2-[2-[1-[6-[(2S)-2-[4-(4-cyanophenyl)butanoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]ethyl]propanamide;sulfur trioxide
CID 157387094
4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
CID 159952683
4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butan-1-one
CID 158826233
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
4-[4-oxo-4-[(2S)-1-[6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile
CID 160650964
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 158168644
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217917
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565

Frequently Asked Questions

What is the IUPAC name of 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
The IUPAC name of 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile (CID 153245089) is 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile.
What is the SMILES notation for 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
The canonical SMILES for 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile is CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
The InChIKey is WSFFQDVDFUQXIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34F3N5O/c1-2-5-20-13-16-35(17-14-20)25-18-26(34-27(33-25)28(29,30)31)36-15-4-7-23(36)24(37)8-3-6-21-9-11-22(19-32)12-10-21/h9-12,18,20,23H,2-8,13-17H2,1H3/t23-/m0/s1.
What are the key properties of 4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile?
4-[4-oxo-4-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile has a molecular weight of 513.61 g/mol, XLogP of 5.94, 9 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-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]butyl]benzonitrile is sourced from PubChem (CID 153245089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).