1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide

C19H38F6N4O4S2 — CID 134884384

IUPAC1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide
SMILESC[C@H](CCNCCCCCCCNCC[C@@H](C)N(C)S(=O)(=O)C(F)(F)F)N(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H38F6N4O4S2/c1-16(28(3)34(30,31)18(20,21)22)10-14-26-12-8-6-5-7-9-13-27-15-11-17(2)29(4)35(32,33)19(23,24)25/h16-17,26-27H,5-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyFQICGPJJVJBBDR-IAGOWNOFSA-N
MW564.66 g/mol
LogP3.24
Rot. Bonds18

About 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide

1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide (PubChem CID 134884384) has the molecular formula C19H38F6N4O4S2 and a molecular weight of 564.66 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide
PubChem CID134884384
Molecular FormulaC19H38F6N4O4S2
Molecular Weight564.66 g/mol
Exact Mass564.22
IUPAC Name1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide
SMILESC[C@H](CCNCCCCCCCNCC[C@@H](C)N(C)S(=O)(=O)C(F)(F)F)N(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H38F6N4O4S2/c1-16(28(3)34(30,31)18(20,21)22)10-14-26-12-8-6-5-7-9-13-27-15-11-17(2)29(4)35(32,33)19(23,24)25/h16-17,26-27H,5-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyFQICGPJJVJBBDR-IAGOWNOFSA-N
XLogP3.24
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide (CID 134884384) is 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide is C[C@H](CCNCCCCCCCNCC[C@@H](C)N(C)S(=O)(=O)C(F)(F)F)N(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide?
The InChIKey is FQICGPJJVJBBDR-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H38F6N4O4S2/c1-16(28(3)34(30,31)18(20,21)22)10-14-26-12-8-6-5-7-9-13-27-15-11-17(2)29(4)35(32,33)19(23,24)25/h16-17,26-27H,5-15H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide has a molecular weight of 564.66 g/mol, XLogP of 3.24, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-N-[(2R)-4-[7-[[(3R)-3-[methyl(trifluoromethylsulfonyl)amino]butyl]amino]heptylamino]butan-2-yl]methanesulfonamide is sourced from PubChem (CID 134884384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).