N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide

C19H24F6N2O3S — CID 163421218

IUPACN-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNC(CC(=O)C[C@@H]1CCC[C@@H](CNS(=O)(=O)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H24F6N2O3S/c20-16-9-18(22)17(21)7-13(16)6-14(26)8-15(28)5-11-2-1-3-12(4-11)10-27-31(29,30)19(23,24)25/h7,9,11-12,14,27H,1-6,8,10,26H2/t11-,12-,14?/m1/s1
InChIKeyAIPJIQDOIIGGQJ-QAYQGLBKSA-N
MW474.47 g/mol
LogP3.57
Rot. Bonds9

About N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 163421218) has the molecular formula C19H24F6N2O3S and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID163421218
Molecular FormulaC19H24F6N2O3S
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC NameN-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESNC(CC(=O)C[C@@H]1CCC[C@@H](CNS(=O)(=O)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H24F6N2O3S/c20-16-9-18(22)17(21)7-13(16)6-14(26)8-15(28)5-11-2-1-3-12(4-11)10-27-31(29,30)19(23,24)25/h7,9,11-12,14,27H,1-6,8,10,26H2/t11-,12-,14?/m1/s1
InChIKeyAIPJIQDOIIGGQJ-QAYQGLBKSA-N
XLogP3.57
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 163421218) is N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide is NC(CC(=O)C[C@@H]1CCC[C@@H](CNS(=O)(=O)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is AIPJIQDOIIGGQJ-QAYQGLBKSA-N. The full InChI is InChI=1S/C19H24F6N2O3S/c20-16-9-18(22)17(21)7-13(16)6-14(26)8-15(28)5-11-2-1-3-12(4-11)10-27-31(29,30)19(23,24)25/h7,9,11-12,14,27H,1-6,8,10,26H2/t11-,12-,14?/m1/s1.
What are the key properties of N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 474.47 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3R)-3-[4-amino-2-oxo-5-(2,4,5-trifluorophenyl)pentyl]cyclohexyl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 163421218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).