N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide

C30H36F3N5O4S — CID 15860157

IUPACN-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide
SMILESCCC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1nc[nH]c1C)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C30H36F3N5O4S/c1-3-27(39)36-28-23(21-9-5-4-6-10-21)11-7-14-26(28)43(41,42)37-25(13-8-12-24-20(2)34-19-35-24)29(40)38-17-15-22(16-18-38)30(31,32)33/h4-7,9-11,14,19,22,25,37H,3,8,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t25-/m0/s1
InChIKeyQEWOIAURXWYOCC-VWLOTQADSA-N
MW619.71 g/mol
LogP5.20
Rot. Bonds11

About N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide

N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide (PubChem CID 15860157) has the molecular formula C30H36F3N5O4S and a molecular weight of 619.71 g/mol. Its IUPAC name is N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide
PubChem CID15860157
Molecular FormulaC30H36F3N5O4S
Molecular Weight619.71 g/mol
Exact Mass619.24
IUPAC NameN-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide
SMILESCCC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1nc[nH]c1C)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C30H36F3N5O4S/c1-3-27(39)36-28-23(21-9-5-4-6-10-21)11-7-14-26(28)43(41,42)37-25(13-8-12-24-20(2)34-19-35-24)29(40)38-17-15-22(16-18-38)30(31,32)33/h4-7,9-11,14,19,22,25,37H,3,8,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t25-/m0/s1
InChIKeyQEWOIAURXWYOCC-VWLOTQADSA-N
XLogP5.20
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide?
The IUPAC name of N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide (CID 15860157) is N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide.
What is the SMILES notation for N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide?
The canonical SMILES for N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide is CCC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)N[C@@H](CCCc1nc[nH]c1C)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide?
The InChIKey is QEWOIAURXWYOCC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36F3N5O4S/c1-3-27(39)36-28-23(21-9-5-4-6-10-21)11-7-14-26(28)43(41,42)37-25(13-8-12-24-20(2)34-19-35-24)29(40)38-17-15-22(16-18-38)30(31,32)33/h4-7,9-11,14,19,22,25,37H,3,8,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t25-/m0/s1.
What are the key properties of N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide?
N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide has a molecular weight of 619.71 g/mol, XLogP of 5.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-5-(5-methyl-1H-imidazol-4-yl)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]pentan-2-yl]sulfamoyl]-6-phenylphenyl]propanamide is sourced from PubChem (CID 15860157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).