[(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate

C26H31N5O4 — CID 163914932

IUPAC[(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N[C@H]3CCC[C@H](OC=O)C3)cc2)nnn1C
InChIInChI=1S/C26H31N5O4/c1-30(16-19-7-4-3-5-8-19)26(33)34-17-24-25(28-29-31(24)2)20-11-13-21(14-12-20)27-22-9-6-10-23(15-22)35-18-32/h3-5,7-8,11-14,18,22-23,27H,6,9-10,15-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyXROXCWALLKUJOC-GOTSBHOMSA-N
MW477.57 g/mol
LogP4.15
Rot. Bonds9

About [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate

[(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate (PubChem CID 163914932) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate.

Molecular Properties

Compound Name[(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate
PubChem CID163914932
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name[(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N[C@H]3CCC[C@H](OC=O)C3)cc2)nnn1C
InChIInChI=1S/C26H31N5O4/c1-30(16-19-7-4-3-5-8-19)26(33)34-17-24-25(28-29-31(24)2)20-11-13-21(14-12-20)27-22-9-6-10-23(15-22)35-18-32/h3-5,7-8,11-14,18,22-23,27H,6,9-10,15-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyXROXCWALLKUJOC-GOTSBHOMSA-N
XLogP4.15
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate?
The IUPAC name of [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate (CID 163914932) is [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate.
What is the SMILES notation for [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate?
The canonical SMILES for [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate is CN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N[C@H]3CCC[C@H](OC=O)C3)cc2)nnn1C.
What is the InChIKey of [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate?
The InChIKey is XROXCWALLKUJOC-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-30(16-19-7-4-3-5-8-19)26(33)34-17-24-25(28-29-31(24)2)20-11-13-21(14-12-20)27-22-9-6-10-23(15-22)35-18-32/h3-5,7-8,11-14,18,22-23,27H,6,9-10,15-17H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate?
[(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate has a molecular weight of 477.57 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate is sourced from PubChem (CID 163914932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).