N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide

C30H41F3N4O6S — CID 56839343

IUPACN-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)NS(=O)(=O)C(F)(F)F)c(CN2CCC[C@H]2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIInChI=1S/C30H41F3N4O6S/c1-42-24-14-12-22(13-15-27(38)36-44(40,41)30(31,32)33)23(18-24)19-37-17-7-11-26(37)29-35-25(20-43-29)28(39)34-16-6-5-10-21-8-3-2-4-9-21/h12,14,18,20-21,26H,2-11,13,15-17,19H2,1H3,(H,34,39)(H,36,38)/t26-/m0/s1
InChIKeyZBYCYKAOQOIIRO-SANMLTNESA-N
MW642.74 g/mol
LogP5.40
Rot. Bonds14

About N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 56839343) has the molecular formula C30H41F3N4O6S and a molecular weight of 642.74 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID56839343
Molecular FormulaC30H41F3N4O6S
Molecular Weight642.74 g/mol
Exact Mass642.27
IUPAC NameN-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(CCC(=O)NS(=O)(=O)C(F)(F)F)c(CN2CCC[C@H]2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1
InChIInChI=1S/C30H41F3N4O6S/c1-42-24-14-12-22(13-15-27(38)36-44(40,41)30(31,32)33)23(18-24)19-37-17-7-11-26(37)29-35-25(20-43-29)28(39)34-16-6-5-10-21-8-3-2-4-9-21/h12,14,18,20-21,26H,2-11,13,15-17,19H2,1H3,(H,34,39)(H,36,38)/t26-/m0/s1
InChIKeyZBYCYKAOQOIIRO-SANMLTNESA-N
XLogP5.40
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
CID 56649302
N-(4-cyclohexylbutyl)-2-[(2S)-1-[[6-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]-1,3-benzodioxol-5-yl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
CID 56839344
2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-octyl-1,3-oxazole-4-carboxamide
CID 56839536
N-[(1S)-1-[4-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1,3-oxazol-2-yl]-3-methylbutyl]morpholine-4-carboxamide
CID 118732129
2-[[(4-ethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 45998051
2-({[(2H-1,3-Benzodioxol-5-YL)methyl]({[2-(trifluoromethyl)phenyl]methyl})amino}methyl)-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 45998586
2-[[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46000357
N-(furan-2-ylmethyl)-2-[[1-phenylethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 46002299
N-(furan-2-ylmethyl)-2-[[[(1S)-1-phenylethyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 93157980
[4-[4-(4-Cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]phenyl] trifluoromethanesulfonate
CID 15462452
N-(4-cyclohexylbutyl)-2-[1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
CID 66765000
N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
CID 66765283

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide (CID 56839343) is N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is COc1ccc(CCC(=O)NS(=O)(=O)C(F)(F)F)c(CN2CCC[C@H]2c2nc(C(=O)NCCCCC3CCCCC3)co2)c1.
What is the InChIKey of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is ZBYCYKAOQOIIRO-SANMLTNESA-N. The full InChI is InChI=1S/C30H41F3N4O6S/c1-42-24-14-12-22(13-15-27(38)36-44(40,41)30(31,32)33)23(18-24)19-37-17-7-11-26(37)29-35-25(20-43-29)28(39)34-16-6-5-10-21-8-3-2-4-9-21/h12,14,18,20-21,26H,2-11,13,15-17,19H2,1H3,(H,34,39)(H,36,38)/t26-/m0/s1.
What are the key properties of N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 642.74 g/mol, XLogP of 5.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-methoxy-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 56839343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).