4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile

C24H26F3N7 — CID 155809697

IUPAC4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile
SMILESN#CCCCc1cn(-c2ncc(-c3ccc(C(F)(F)F)cc3)c(NC3CCCCCC3)n2)nn1
InChIInChI=1S/C24H26F3N7/c25-24(26,27)18-12-10-17(11-13-18)21-15-29-23(34-16-20(32-33-34)9-5-6-14-28)31-22(21)30-19-7-3-1-2-4-8-19/h10-13,15-16,19H,1-9H2,(H,29,30,31)
InChIKeyVYTNGQRTZXWARR-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.72
Rot. Bonds7

About 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile

4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile (PubChem CID 155809697) has the molecular formula C24H26F3N7 and a molecular weight of 469.52 g/mol. Its IUPAC name is 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile.

Molecular Properties

Compound Name4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile
PubChem CID155809697
Molecular FormulaC24H26F3N7
Molecular Weight469.52 g/mol
Exact Mass469.22
IUPAC Name4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile
SMILESN#CCCCc1cn(-c2ncc(-c3ccc(C(F)(F)F)cc3)c(NC3CCCCCC3)n2)nn1
InChIInChI=1S/C24H26F3N7/c25-24(26,27)18-12-10-17(11-13-18)21-15-29-23(34-16-20(32-33-34)9-5-6-14-28)31-22(21)30-19-7-3-1-2-4-8-19/h10-13,15-16,19H,1-9H2,(H,29,30,31)
InChIKeyVYTNGQRTZXWARR-UHFFFAOYSA-N
XLogP5.72
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(cycloheptylamino)-N-[3-(dimethylamino)propyl]-5-[4-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
CID 155809700
4-(cycloheptylamino)-5-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 155806535
cyclohexanamine;N-cyclohexyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine;2-methyl-4-methylsulfonyl-5-[4-(trifluoromethyl)phenyl]pyrimidine
CID 157297188
2-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 62399576
1-[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(cyclohexylamino)ethanol
CID 90669221
5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine
CID 59405039
4-[4-(cyclohexylamino)quinazolin-6-yl]butanenitrile
CID 139500656
2-(cyclooctylamino)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965942
N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine
CID 59405085
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]pyridin-4-amine
CID 46912838
5-N-cyclopentyl-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941558
4-N-cyclohexyl-5,6-dimethyl-2-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidine-2,4-diamine
CID 71738340

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile?
The IUPAC name of 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile (CID 155809697) is 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile.
What is the SMILES notation for 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile?
The canonical SMILES for 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile is N#CCCCc1cn(-c2ncc(-c3ccc(C(F)(F)F)cc3)c(NC3CCCCCC3)n2)nn1.
What is the InChIKey of 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile?
The InChIKey is VYTNGQRTZXWARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7/c25-24(26,27)18-12-10-17(11-13-18)21-15-29-23(34-16-20(32-33-34)9-5-6-14-28)31-22(21)30-19-7-3-1-2-4-8-19/h10-13,15-16,19H,1-9H2,(H,29,30,31).
What are the key properties of 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile?
4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile has a molecular weight of 469.52 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(cycloheptylamino)-5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]triazol-4-yl]butanenitrile is sourced from PubChem (CID 155809697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).