N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide

C18H19F3N2O4S — CID 172887933

IUPACN-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)CC12CC2
InChIInChI=1S/C18H19F3N2O4S/c1-3-15(24)22-14-9-23(10-17(14)6-7-17)16(25)12-5-4-11(18(19,20)21)8-13(12)28(2,26)27/h3-5,8,14H,1,6-7,9-10H2,2H3,(H,22,24)
InChIKeyVCBNYFXMHVSLNI-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.02
Rot. Bonds4

About N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide

N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide (PubChem CID 172887933) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide
PubChem CID172887933
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC NameN-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)CC12CC2
InChIInChI=1S/C18H19F3N2O4S/c1-3-15(24)22-14-9-23(10-17(14)6-7-17)16(25)12-5-4-11(18(19,20)21)8-13(12)28(2,26)27/h3-5,8,14H,1,6-7,9-10H2,2H3,(H,22,24)
InChIKeyVCBNYFXMHVSLNI-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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 N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
The IUPAC name of N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide (CID 172887933) is N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
The canonical SMILES for N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide is C=CC(=O)NC1CN(C(=O)c2ccc(C(F)(F)F)cc2S(C)(=O)=O)CC12CC2.
What is the InChIKey of N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
The InChIKey is VCBNYFXMHVSLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-3-15(24)22-14-9-23(10-17(14)6-7-17)16(25)12-5-4-11(18(19,20)21)8-13(12)28(2,26)27/h3-5,8,14H,1,6-7,9-10H2,2H3,(H,22,24).
What are the key properties of N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide?
N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide has a molecular weight of 416.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-5-azaspiro[2.4]heptan-7-yl]prop-2-enamide is sourced from PubChem (CID 172887933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).