5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C27H28ClFN6O3 — CID 154658959

IUPAC5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1cc(NC(=O)c2n[nH]c(Cc3cccc(Cl)c3F)n2)ncn1
InChIInChI=1S/C27H28ClFN6O3/c1-16-8-9-18(38-11-5-10-27(2,3)37)13-19(16)21-14-22(31-15-30-21)33-26(36)25-32-23(34-35-25)12-17-6-4-7-20(28)24(17)29/h4,6-9,13-15,37H,5,10-12H2,1-3H3,(H,32,34,35)(H,30,31,33,36)
InChIKeyRAKHBQMJDNZWHS-UHFFFAOYSA-N
MW539.01 g/mol
LogP5.14
Rot. Bonds10

About 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658959) has the molecular formula C27H28ClFN6O3 and a molecular weight of 539.01 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658959
Molecular FormulaC27H28ClFN6O3
Molecular Weight539.01 g/mol
Exact Mass538.19
IUPAC Name5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(OCCCC(C)(C)O)cc1-c1cc(NC(=O)c2n[nH]c(Cc3cccc(Cl)c3F)n2)ncn1
InChIInChI=1S/C27H28ClFN6O3/c1-16-8-9-18(38-11-5-10-27(2,3)37)13-19(16)21-14-22(31-15-30-21)33-26(36)25-32-23(34-35-25)12-17-6-4-7-20(28)24(17)29/h4,6-9,13-15,37H,5,10-12H2,1-3H3,(H,32,34,35)(H,30,31,33,36)
InChIKeyRAKHBQMJDNZWHS-UHFFFAOYSA-N
XLogP5.14
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.01
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 154658959) is 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(OCCCC(C)(C)O)cc1-c1cc(NC(=O)c2n[nH]c(Cc3cccc(Cl)c3F)n2)ncn1.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RAKHBQMJDNZWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O3/c1-16-8-9-18(38-11-5-10-27(2,3)37)13-19(16)21-14-22(31-15-30-21)33-26(36)25-32-23(34-35-25)12-17-6-4-7-20(28)24(17)29/h4,6-9,13-15,37H,5,10-12H2,1-3H3,(H,32,34,35)(H,30,31,33,36).
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 539.01 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methyl]-N-[6-[5-(4-hydroxy-4-methylpentoxy)-2-methylphenyl]pyrimidin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).