N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine

C24H22F4N6O — CID 145433381

IUPACN-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine
SMILESFc1cnccc1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1
InChIInChI=1S/C14H12F4N4.C10H10N2O/c15-10-8-19-4-3-9(10)11-7-12(22-5-1-2-6-22)21-13(20-11)14(16,17)18;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h3-4,7-8H,1-2,5-6H2;1-4,8H,5-6H2,(H,12,13)
InChIKeyNALCJYAGOXYGNQ-UHFFFAOYSA-N
MW486.47 g/mol
LogP4.14
Rot. Bonds6

About N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine

N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine (PubChem CID 145433381) has the molecular formula C24H22F4N6O and a molecular weight of 486.47 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine
PubChem CID145433381
Molecular FormulaC24H22F4N6O
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC NameN-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine
SMILESFc1cnccc1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1
InChIInChI=1S/C14H12F4N4.C10H10N2O/c15-10-8-19-4-3-9(10)11-7-12(22-5-1-2-6-22)21-13(20-11)14(16,17)18;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h3-4,7-8H,1-2,5-6H2;1-4,8H,5-6H2,(H,12,13)
InChIKeyNALCJYAGOXYGNQ-UHFFFAOYSA-N
XLogP4.14
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-cyanophenyl)ethyl]formamide;3,5-dimethyl-4-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1,2-oxazole
CID 145433414
3-[4-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]propane-1-sulfonic acid;N-[2-(4-cyanophenyl)ethyl]formamide;ethane
CID 145433621
3-[[2-[2-[1-[6-(azetidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]propanal;N-[2-(4-cyanophenyl)ethyl]formamide;2-methoxy-2-methylpropane
CID 145433644
1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
CID 146217793
N-[2-(4-cyanophenyl)ethyl]formamide;ethane
CID 145433256
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(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
(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
N-[2-(4-cyanophenyl)ethyl]-1-[6-(5-methylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146218016

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine (CID 145433381) is N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine is Fc1cnccc1-c1cc(N2CCCC2)nc(C(F)(F)F)n1.N#Cc1ccc(CCNC=O)cc1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
The InChIKey is NALCJYAGOXYGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4.C10H10N2O/c15-10-8-19-4-3-9(10)11-7-12(22-5-1-2-6-22)21-13(20-11)14(16,17)18;11-7-10-3-1-9(2-4-10)5-6-12-8-13/h3-4,7-8H,1-2,5-6H2;1-4,8H,5-6H2,(H,12,13).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine?
N-[2-(4-cyanophenyl)ethyl]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine has a molecular weight of 486.47 g/mol, XLogP of 4.14, 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]formamide;4-(3-fluoro-4-pyridinyl)-6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 145433381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).