N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

C24H22F3N5OS — CID 146218016

IUPACN-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cc(N3CCCC3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)s1
InChIInChI=1S/C24H22F3N5OS/c1-15-4-9-20(34-15)18-13-21(31-23(30-18)24(25,26)27)32-12-2-3-19(32)22(33)29-11-10-16-5-7-17(14-28)8-6-16/h4-9,13,19H,2-3,10-12H2,1H3,(H,29,33)
InChIKeyVWFOEGNPJQHYAK-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.73
Rot. Bonds6

About N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 146218016) has the molecular formula C24H22F3N5OS and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID146218016
Molecular FormulaC24H22F3N5OS
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(-c2cc(N3CCCC3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)s1
InChIInChI=1S/C24H22F3N5OS/c1-15-4-9-20(34-15)18-13-21(31-23(30-18)24(25,26)27)32-12-2-3-19(32)22(33)29-11-10-16-5-7-17(14-28)8-6-16/h4-9,13,19H,2-3,10-12H2,1H3,(H,29,33)
InChIKeyVWFOEGNPJQHYAK-UHFFFAOYSA-N
XLogP4.73
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-propylphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 162143124
(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
N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-ethoxyphenyl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218015
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
2-[3-[4-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]propanoylamino]ethanesulfonic acid
CID 145433369
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(piperidin-4-ylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 145433427
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
(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
(2S)-1-[6-[4-(2-cyanoethyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218095
4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
CID 159952683

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 146218016) is N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is Cc1ccc(-c2cc(N3CCCC3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)s1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is VWFOEGNPJQHYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5OS/c1-15-4-9-20(34-15)18-13-21(31-23(30-18)24(25,26)27)32-12-2-3-19(32)22(33)29-11-10-16-5-7-17(14-28)8-6-16/h4-9,13,19H,2-3,10-12H2,1H3,(H,29,33).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide?
N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146218016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).