tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate

C26H37FN6O3 — CID 126583891

IUPACtert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate
SMILESCCCCNc1ncc(C(NC(=O)C2CCC(NC(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nn1
InChIInChI=1S/C26H37FN6O3/c1-5-6-15-28-24-29-16-21(32-33-24)22(17-7-11-19(27)12-8-17)31-23(34)18-9-13-20(14-10-18)30-25(35)36-26(2,3)4/h7-8,11-12,16,18,20,22H,5-6,9-10,13-15H2,1-4H3,(H,30,35)(H,31,34)(H,28,29,33)
InChIKeyWGTKSDMHPVYZPN-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.51
Rot. Bonds9

About tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate

tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate (PubChem CID 126583891) has the molecular formula C26H37FN6O3 and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate
PubChem CID126583891
Molecular FormulaC26H37FN6O3
Molecular Weight500.62 g/mol
Exact Mass500.29
IUPAC Nametert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate
SMILESCCCCNc1ncc(C(NC(=O)C2CCC(NC(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nn1
InChIInChI=1S/C26H37FN6O3/c1-5-6-15-28-24-29-16-21(32-33-24)22(17-7-11-19(27)12-8-17)31-23(34)18-9-13-20(14-10-18)30-25(35)36-26(2,3)4/h7-8,11-12,16,18,20,22H,5-6,9-10,13-15H2,1-4H3,(H,30,35)(H,31,34)(H,28,29,33)
InChIKeyWGTKSDMHPVYZPN-UHFFFAOYSA-N
XLogP4.51
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate
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[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate (CID 126583891) is tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate is CCCCNc1ncc(C(NC(=O)C2CCC(NC(=O)OC(C)(C)C)CC2)c2ccc(F)cc2)nn1.
What is the InChIKey of tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is WGTKSDMHPVYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN6O3/c1-5-6-15-28-24-29-16-21(32-33-24)22(17-7-11-19(27)12-8-17)31-23(34)18-9-13-20(14-10-18)30-25(35)36-26(2,3)4/h7-8,11-12,16,18,20,22H,5-6,9-10,13-15H2,1-4H3,(H,30,35)(H,31,34)(H,28,29,33).
What are the key properties of tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 500.62 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[3-(butylamino)-1,2,4-triazin-6-yl]-(4-fluorophenyl)methyl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 126583891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).