carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate

C48H44F9N10O3S- — CID 162197989

IUPACcarbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESN#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)(F)F)CC2)c1.N#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[CH3-]
InChIInChI=1S/C23H20F3N5.C21H19N5.C3H2F6O3S.CH3/c24-23(25,26)15-31-10-6-17(7-11-31)21-20(19-3-1-2-16(12-19)13-27)14-29-22(30-21)18-4-8-28-9-5-18;22-13-15-2-1-3-18(12-15)19-14-25-21(17-6-10-24-11-7-17)26-20(19)16-4-8-23-9-5-16;4-2(5,6)1-12-13(10,11)3(7,8)9;/h1-5,8-9,12,14,17H,6-7,10-11,15H2;1-3,6-7,10-12,14,16,23H,4-5,8-9H2;1H2;1H3/q;;;-1
InChIKeyZREYYTSGGXVGIT-UHFFFAOYSA-N
MW1012.00 g/mol
LogP10.23
Rot. Bonds9

About carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate

carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 162197989) has the molecular formula C48H44F9N10O3S- and a molecular weight of 1012.00 g/mol. Its IUPAC name is carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namecarbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID162197989
Molecular FormulaC48H44F9N10O3S-
Molecular Weight1012.00 g/mol
Exact Mass1011.32
IUPAC Namecarbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESN#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)(F)F)CC2)c1.N#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[CH3-]
InChIInChI=1S/C23H20F3N5.C21H19N5.C3H2F6O3S.CH3/c24-23(25,26)15-31-10-6-17(7-11-31)21-20(19-3-1-2-16(12-19)13-27)14-29-22(30-21)18-4-8-28-9-5-18;22-13-15-2-1-3-18(12-15)19-14-25-21(17-6-10-24-11-7-17)26-20(19)16-4-8-23-9-5-16;4-2(5,6)1-12-13(10,11)3(7,8)9;/h1-5,8-9,12,14,17H,6-7,10-11,15H2;1-3,6-7,10-12,14,16,23H,4-5,8-9H2;1H2;1H3/q;;;-1
InChIKeyZREYYTSGGXVGIT-UHFFFAOYSA-N
XLogP10.23
TPSA183.56 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.00
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate with MolForge

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Related Compounds

2-cyano-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 40777310
N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
CID 67602295
2-chloro-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine;(1R,2R)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride
CID 88117126
2-chloro-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine;(1S,2S)-2-methyl-1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride
CID 88118073
2-chloro-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine;hydrochloride
CID 88118250
2-[(3S)-3-benzylpiperazin-1-yl]-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine;2-chloro-4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidine;hydrochloride
CID 88118262
4,6-Bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
CID 126608681
4,6-Bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
CID 126608683
6-(1-aminoheptan-3-yl)-2-morpholin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-[1-[(E)-but-2-en-2-yl]piperidin-3-yl]-2-propan-2-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;2-[(2R)-2-methylpyrrolidin-1-yl]-6-piperidin-4-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 144740142
2,3-Dimethylpyridine;3-methyl-2,4-bis(trifluoromethyl)pyridine;4-methyl-3,5-bis(trifluoromethyl)pyridine;4-methylpyrimidine-2-carbonitrile;2-methylpyrimidine-4,6-dicarbonitrile;6-methyl-1,3,5-triazine-2,4-dicarbonitrile;2-methyl-5-(trifluoromethyl)pyridine;2-methyl-6-(trifluoromethyl)pyridine;3-methyl-2-(trifluoromethyl)pyridine
CID 157113114
2-(4-tert-butylpiperidin-1-yl)ethanol;4-tert-butyl-1-(3,3,3-trifluoropropyl)piperidine;4-methyl-1-methylsulfonyl-4-propan-2-ylpiperidine;3-(4-methyl-4-propan-2-ylpiperidin-1-yl)propanenitrile;4-methyl-N-(pyridin-3-ylmethyl)cyclohexan-1-amine;4-(3-propan-2-ylcyclobutyl)butanenitrile;5-[2-(4-propan-2-ylcyclohexyl)ethyl]pyrimidine
CID 157312745
1-Tert-butyl-3-(trifluoromethyl)benzene;2-tert-butyl-4-(trifluoromethyl)pyridine;2-tert-butyl-5-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine;2-tert-butyl-4-(trifluoromethyl)pyrimidine;4-tert-butyl-6-(trifluoromethyl)pyrimidine
CID 157512674

Frequently Asked Questions

What is the IUPAC name of carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 162197989) is carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate is N#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(CC(F)(F)F)CC2)c1.N#Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCNCC2)c1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.[CH3-].
What is the InChIKey of carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is ZREYYTSGGXVGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5.C21H19N5.C3H2F6O3S.CH3/c24-23(25,26)15-31-10-6-17(7-11-31)21-20(19-3-1-2-16(12-19)13-27)14-29-22(30-21)18-4-8-28-9-5-18;22-13-15-2-1-3-18(12-15)19-14-25-21(17-6-10-24-11-7-17)26-20(19)16-4-8-23-9-5-16;4-2(5,6)1-12-13(10,11)3(7,8)9;/h1-5,8-9,12,14,17H,6-7,10-11,15H2;1-3,6-7,10-12,14,16,23H,4-5,8-9H2;1H2;1H3/q;;;-1.
What are the key properties of carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate?
carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 1012.00 g/mol, XLogP of 10.23, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3-(4-piperidin-4-yl-2-pyridin-4-ylpyrimidin-5-yl)benzonitrile;3-[2-pyridin-4-yl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrimidin-5-yl]benzonitrile;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 162197989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).