(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone

C27H20ClFN6O — CID 10278574

IUPAC(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C27H20ClFN6O/c28-21-10-6-20(7-11-21)26(36)35-25(24(33-34-35)19-8-12-22(29)13-9-19)23-15-17-31-27(32-23)30-16-14-18-4-2-1-3-5-18/h1-13,15,17H,14,16H2,(H,30,31,32)
InChIKeySJNFRIBUFFJTAQ-UHFFFAOYSA-N
MW498.95 g/mol
LogP5.54
Rot. Bonds7

About (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone

(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone (PubChem CID 10278574) has the molecular formula C27H20ClFN6O and a molecular weight of 498.95 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone
PubChem CID10278574
Molecular FormulaC27H20ClFN6O
Molecular Weight498.95 g/mol
Exact Mass498.14
IUPAC Name(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1
InChIInChI=1S/C27H20ClFN6O/c28-21-10-6-20(7-11-21)26(36)35-25(24(33-34-35)19-8-12-22(29)13-9-19)23-15-17-31-27(32-23)30-16-14-18-4-2-1-3-5-18/h1-13,15,17H,14,16H2,(H,30,31,32)
InChIKeySJNFRIBUFFJTAQ-UHFFFAOYSA-N
XLogP5.54
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(1H-pyrrol-3-yl)methanone
CID 10275880
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone
CID 10226096
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(oxolan-2-yl)methanone
CID 10139304
4-[3-(2-ethoxyethyl)-5-(4-fluorophenyl)triazol-4-yl]-N-(2-phenylethyl)pyrimidin-2-amine
CID 10181225
N-(4-fluorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307799
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308380
N-(4-chlorophenyl)-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109307802
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
CID 44568361
4-N-[6-(4-chlorophenyl)-2-pyridinyl]-4-N-methyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 58617520
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
N-[2-(4-aminophenyl)ethyl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine;molecular hydrogen
CID 157054344

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone (CID 10278574) is (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone is O=C(c1ccc(Cl)cc1)n1nnc(-c2ccc(F)cc2)c1-c1ccnc(NCCc2ccccc2)n1.
What is the InChIKey of (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone?
The InChIKey is SJNFRIBUFFJTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O/c28-21-10-6-20(7-11-21)26(36)35-25(24(33-34-35)19-8-12-22(29)13-9-19)23-15-17-31-27(32-23)30-16-14-18-4-2-1-3-5-18/h1-13,15,17H,14,16H2,(H,30,31,32).
What are the key properties of (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone?
(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone has a molecular weight of 498.95 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone is sourced from PubChem (CID 10278574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).