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

C29H38ClF3N4O5S — CID 56839342

IUPAC2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide
SMILESO=C(CCc1ccc(Cl)cc1CN1CCC[C@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H38ClF3N4O5S/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)/t25-/m0/s1
InChIKeyXTSILTSKUZERSP-VWLOTQADSA-N
MW647.16 g/mol
LogP6.04
Rot. Bonds13

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

2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 56839342) has the molecular formula C29H38ClF3N4O5S and a molecular weight of 647.16 g/mol. Its IUPAC name is 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide
PubChem CID56839342
Molecular FormulaC29H38ClF3N4O5S
Molecular Weight647.16 g/mol
Exact Mass646.22
IUPAC Name2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide
SMILESO=C(CCc1ccc(Cl)cc1CN1CCC[C@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C29H38ClF3N4O5S/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)/t25-/m0/s1
InChIKeyXTSILTSKUZERSP-VWLOTQADSA-N
XLogP6.04
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.16
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide (CID 56839342) is 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide is O=C(CCc1ccc(Cl)cc1CN1CCC[C@H]1c1nc(C(=O)NCCCCC2CCCCC2)co1)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide?
The InChIKey is XTSILTSKUZERSP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H38ClF3N4O5S/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)/t25-/m0/s1.
What are the key properties of 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide?
2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 647.16 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[[5-chloro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-N-(4-cyclohexylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 56839342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).