1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide

C18H28F3N3O4S — CID 154876655

IUPAC1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide
SMILESCCCC(C(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)C2(C(F)(F)F)CC2)C1)S(N)(=O)=O
InChIInChI=1S/C18H28F3N3O4S/c1-2-4-14(29(22,27)28)15(25)23-10-6-13-12(11-23)5-3-9-24(13)16(26)17(7-8-17)18(19,20)21/h12-14H,2-11H2,1H3,(H2,22,27,28)/t12-,13+,14?/m0/s1
InChIKeyWNRIZPZOJSCLSG-WLDKUNSKSA-N
MW439.50 g/mol
LogP1.63
Rot. Bonds5

About 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide

1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide (PubChem CID 154876655) has the molecular formula C18H28F3N3O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide.

Molecular Properties

Compound Name1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide
PubChem CID154876655
Molecular FormulaC18H28F3N3O4S
Molecular Weight439.50 g/mol
Exact Mass439.18
IUPAC Name1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide
SMILESCCCC(C(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)C2(C(F)(F)F)CC2)C1)S(N)(=O)=O
InChIInChI=1S/C18H28F3N3O4S/c1-2-4-14(29(22,27)28)15(25)23-10-6-13-12(11-23)5-3-9-24(13)16(26)17(7-8-17)18(19,20)21/h12-14H,2-11H2,1H3,(H2,22,27,28)/t12-,13+,14?/m0/s1
InChIKeyWNRIZPZOJSCLSG-WLDKUNSKSA-N
XLogP1.63
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide?
The IUPAC name of 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide (CID 154876655) is 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide.
What is the SMILES notation for 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide?
The canonical SMILES for 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide is CCCC(C(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)C2(C(F)(F)F)CC2)C1)S(N)(=O)=O.
What is the InChIKey of 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide?
The InChIKey is WNRIZPZOJSCLSG-WLDKUNSKSA-N. The full InChI is InChI=1S/C18H28F3N3O4S/c1-2-4-14(29(22,27)28)15(25)23-10-6-13-12(11-23)5-3-9-24(13)16(26)17(7-8-17)18(19,20)21/h12-14H,2-11H2,1H3,(H2,22,27,28)/t12-,13+,14?/m0/s1.
What are the key properties of 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide?
1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide has a molecular weight of 439.50 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-1-oxopentane-2-sulfonamide is sourced from PubChem (CID 154876655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).