1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide

C18H28F3N3O4S — CID 152767833

IUPAC1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCNC(=O)C1(CCC)C=C(N(CCC)S(=O)(=O)C(F)(F)F)C=C(C(N)=O)C1
InChIInChI=1S/C18H28F3N3O4S/c1-4-7-17(16(26)23-8-5-2)11-13(15(22)25)10-14(12-17)24(9-6-3)29(27,28)18(19,20)21/h10,12H,4-9,11H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyBQHHCRXYCVTMEK-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.56
Rot. Bonds10

About 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide

1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 152767833) has the molecular formula C18H28F3N3O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide
PubChem CID152767833
Molecular FormulaC18H28F3N3O4S
Molecular Weight439.50 g/mol
Exact Mass439.18
IUPAC Name1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide
SMILESCCCNC(=O)C1(CCC)C=C(N(CCC)S(=O)(=O)C(F)(F)F)C=C(C(N)=O)C1
InChIInChI=1S/C18H28F3N3O4S/c1-4-7-17(16(26)23-8-5-2)11-13(15(22)25)10-14(12-17)24(9-6-3)29(27,28)18(19,20)21/h10,12H,4-9,11H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyBQHHCRXYCVTMEK-UHFFFAOYSA-N
XLogP2.56
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide?
The IUPAC name of 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide (CID 152767833) is 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide?
The canonical SMILES for 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide is CCCNC(=O)C1(CCC)C=C(N(CCC)S(=O)(=O)C(F)(F)F)C=C(C(N)=O)C1.
What is the InChIKey of 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide?
The InChIKey is BQHHCRXYCVTMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O4S/c1-4-7-17(16(26)23-8-5-2)11-13(15(22)25)10-14(12-17)24(9-6-3)29(27,28)18(19,20)21/h10,12H,4-9,11H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide?
1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 439.50 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-dipropyl-5-[propyl(trifluoromethylsulfonyl)amino]cyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 152767833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).