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

C29H38F4N4O5S — CID 66765283

IUPACN-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(CCc1ccc(F)cc1CN1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H38F4N4O5S/c30-23-13-11-21(12-14-26(38)36-43(40,41)29(31,32)33)22(17-23)18-37-16-6-10-25(37)28-35-24(19-42-28)27(39)34-15-5-4-9-20-7-2-1-3-8-20/h11,13,17,19-20,25H,1-10,12,14-16,18H2,(H,34,39)(H,36,38)
InChIKeyBJUUQOLZOPQZKM-UHFFFAOYSA-N
MW630.71 g/mol
LogP5.53
Rot. Bonds13

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

N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 66765283) has the molecular formula C29H38F4N4O5S and a molecular weight of 630.71 g/mol. Its IUPAC name is N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID66765283
Molecular FormulaC29H38F4N4O5S
Molecular Weight630.71 g/mol
Exact Mass630.25
IUPAC NameN-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(CCc1ccc(F)cc1CN1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H38F4N4O5S/c30-23-13-11-21(12-14-26(38)36-43(40,41)29(31,32)33)22(17-23)18-37-16-6-10-25(37)28-35-24(19-42-28)27(39)34-15-5-4-9-20-7-2-1-3-8-20/h11,13,17,19-20,25H,1-10,12,14-16,18H2,(H,34,39)(H,36,38)
InChIKeyBJUUQOLZOPQZKM-UHFFFAOYSA-N
XLogP5.53
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 55.53
H-Bond Donors ≤ 52
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 N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-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-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is O=C(CCc1ccc(F)cc1CN1CCCC1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is BJUUQOLZOPQZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F4N4O5S/c30-23-13-11-21(12-14-26(38)36-43(40,41)29(31,32)33)22(17-23)18-37-16-6-10-25(37)28-35-24(19-42-28)27(39)34-15-5-4-9-20-7-2-1-3-8-20/h11,13,17,19-20,25H,1-10,12,14-16,18H2,(H,34,39)(H,36,38).
What are the key properties of N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide?
N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 630.71 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylbutyl)-2-[1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 66765283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).