tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate

C45H56FN7O5Si — CID 141231947

IUPACtert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate
SMILESCc1nc(C(=O)NCc2ccc(F)c(OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc(-c2ncn(CC3CCC(NC(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C45H56FN7O5Si/c1-31-49-38(41-48-30-53(52-41)29-32-18-21-34(22-19-32)51-43(55)58-44(2,3)4)27-39(50-31)42(54)47-28-33-20-23-37(46)40(26-33)56-24-25-57-59(45(5,6)7,35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-17,20,23,26-27,30,32,34H,18-19,21-22,24-25,28-29H2,1-7H3,(H,47,54)(H,51,55)
InChIKeyUBQVBOYYTZTMBB-UHFFFAOYSA-N
MW822.07 g/mol
LogP7.15
Rot. Bonds14

About tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 141231947) has the molecular formula C45H56FN7O5Si and a molecular weight of 822.07 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate
PubChem CID141231947
Molecular FormulaC45H56FN7O5Si
Molecular Weight822.07 g/mol
Exact Mass821.41
IUPAC Nametert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate
SMILESCc1nc(C(=O)NCc2ccc(F)c(OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc(-c2ncn(CC3CCC(NC(=O)OC(C)(C)C)CC3)n2)n1
InChIInChI=1S/C45H56FN7O5Si/c1-31-49-38(41-48-30-53(52-41)29-32-18-21-34(22-19-32)51-43(55)58-44(2,3)4)27-39(50-31)42(54)47-28-33-20-23-37(46)40(26-33)56-24-25-57-59(45(5,6)7,35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-17,20,23,26-27,30,32,34H,18-19,21-22,24-25,28-29H2,1-7H3,(H,47,54)(H,51,55)
InChIKeyUBQVBOYYTZTMBB-UHFFFAOYSA-N
XLogP7.15
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.07
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

N-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methyl]-2-methyl-6-(1H-1,2,4-triazol-5-yl)pyrimidine-4-carboxamide
CID 141231971
tert-butyl N-[(1R)-3-[[5-[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]cyclopentyl]carbamate
CID 143754080
4-[1-[(4-acetamidocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 70268683
6-[2-[(4-cyanocyclohexyl)methyl]tetrazol-5-yl]-N-[[4-fluoro-3-(2-hydroxyethoxy)phenyl]methyl]-2-methylpyrimidine-4-carboxamide
CID 70267829
4-[1-[(4-aminocyclohexyl)methyl]-1,2,4-triazol-3-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 68796737
methyl 2-methyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]tetrazol-5-yl]pyrimidine-4-carboxylate
CID 68775137
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[1-[[(1S)-3-(methanesulfonamido)cyclopentyl]methyl]triazol-4-yl]-2-methylpyrimidine-4-carboxamide
CID 143754346
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[5-[4-[(2-hydroxyacetyl)amino]cyclohexyl]-4,5-dihydro-1,2-oxazol-3-yl]-2-methylpyrimidine-4-carboxamide
CID 71465810
tert-butyl 2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 68772692
tert-butyl (2S)-2-[[5-[6-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]tetrazol-2-yl]methyl]morpholine-4-carboxylate
CID 141231984
N-[(4-fluoro-3-methoxyphenyl)methyl]-4-[2-[[4-[(2-iodoacetyl)amino]cyclohexyl]methyl]tetrazol-5-yl]-6-methylpyridine-2-carboxamide
CID 70268221

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate (CID 141231947) is tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate is Cc1nc(C(=O)NCc2ccc(F)c(OCCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c2)cc(-c2ncn(CC3CCC(NC(=O)OC(C)(C)C)CC3)n2)n1.
What is the InChIKey of tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is UBQVBOYYTZTMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56FN7O5Si/c1-31-49-38(41-48-30-53(52-41)29-32-18-21-34(22-19-32)51-43(55)58-44(2,3)4)27-39(50-31)42(54)47-28-33-20-23-37(46)40(26-33)56-24-25-57-59(45(5,6)7,35-14-10-8-11-15-35)36-16-12-9-13-17-36/h8-17,20,23,26-27,30,32,34H,18-19,21-22,24-25,28-29H2,1-7H3,(H,47,54)(H,51,55).
What are the key properties of tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 822.07 g/mol, XLogP of 7.15, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[6-[[3-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-4-fluorophenyl]methylcarbamoyl]-2-methylpyrimidin-4-yl]-1,2,4-triazol-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 141231947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).