4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

C27H32F3N5O2 — CID 146759995

IUPAC4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCO)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C27H32F3N5O2/c28-27(29,30)26-32-24(34-14-10-20(11-15-34)12-16-36)17-25(33-26)35-13-2-4-22(35)23(37)5-1-3-19-6-8-21(18-31)9-7-19/h6-9,17,20,22,36H,1-5,10-16H2/t22-/m0/s1
InChIKeyRPFSQPXSTUBBLG-QFIPXVFZSA-N
MW515.58 g/mol
LogP4.53
Rot. Bonds9

About 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (PubChem CID 146759995) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
PubChem CID146759995
Molecular FormulaC27H32F3N5O2
Molecular Weight515.58 g/mol
Exact Mass515.25
IUPAC Name4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
SMILESN#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCO)CC3)nc(C(F)(F)F)n2)cc1
InChIInChI=1S/C27H32F3N5O2/c28-27(29,30)26-32-24(34-14-10-20(11-15-34)12-16-36)17-25(33-26)35-13-2-4-22(35)23(37)5-1-3-19-6-8-21(18-31)9-7-19/h6-9,17,20,22,36H,1-5,10-16H2/t22-/m0/s1
InChIKeyRPFSQPXSTUBBLG-QFIPXVFZSA-N
XLogP4.53
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
CID 145433270
(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 145433465
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 145433536
3-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propanoic acid
CID 145433646
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217564
N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217565
4-[1-[6-[2-[2-(4-Cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
CID 146217578
(2S)-2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid
CID 146217580
2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid
CID 146217581
2-Amino-6-[4-[1-[6-[2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoic acid
CID 146217584
(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146217585
1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146217587

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
The IUPAC name of 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (CID 146759995) is 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.
What is the SMILES notation for 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
The canonical SMILES for 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is N#Cc1ccc(CCCC(=O)[C@@H]2CCCN2c2cc(N3CCC(CCO)CC3)nc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
The InChIKey is RPFSQPXSTUBBLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c28-27(29,30)26-32-24(34-14-10-20(11-15-34)12-16-36)17-25(33-26)35-13-2-4-22(35)23(37)5-1-3-19-6-8-21(18-31)9-7-19/h6-9,17,20,22,36H,1-5,10-16H2/t22-/m0/s1.
What are the key properties of 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?
4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile has a molecular weight of 515.58 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is sourced from PubChem (CID 146759995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).