6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide

C18H19F3N2O4S — CID 172887809

IUPAC6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O4S/c1-2-15(24)23-8-6-17(7-9-23)11-14(17)16(25)22-12-4-3-5-13(10-12)28(26,27)18(19,20)21/h2-5,10,14H,1,6-9,11H2,(H,22,25)
InChIKeySOLIEGMAKBFRQO-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.73
Rot. Bonds4

About 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide

6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 172887809) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID172887809
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESC=CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O4S/c1-2-15(24)23-8-6-17(7-9-23)11-14(17)16(25)22-12-4-3-5-13(10-12)28(26,27)18(19,20)21/h2-5,10,14H,1,6-9,11H2,(H,22,25)
InChIKeySOLIEGMAKBFRQO-UHFFFAOYSA-N
XLogP2.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 172887809) is 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide is C=CC(=O)N1CCC2(CC1)CC2C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is SOLIEGMAKBFRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-2-15(24)23-8-6-17(7-9-23)11-14(17)16(25)22-12-4-3-5-13(10-12)28(26,27)18(19,20)21/h2-5,10,14H,1,6-9,11H2,(H,22,25).
What are the key properties of 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide?
6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 416.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyl-N-[3-(trifluoromethylsulfonyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 172887809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).