(2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide

C22H29F3N4O4 — CID 144940492

IUPAC(2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide
SMILESC=C(C)/C(=C\C(=CCC)C(F)(F)F)C(=O)NCC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H29F3N4O4/c1-6-7-15(22(23,24)25)12-16(14(2)3)18(31)26-13-17(30)29-10-8-21(9-11-29)19(32)27(4)20(33)28(21)5/h7,12H,2,6,8-11,13H2,1,3-5H3,(H,26,31)/b15-7?,16-12+
InChIKeyPKPFYQCLNYGZSI-JJGARPFQSA-N
MW470.49 g/mol
LogP2.39
Rot. Bonds6

About (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide

(2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide (PubChem CID 144940492) has the molecular formula C22H29F3N4O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide
PubChem CID144940492
Molecular FormulaC22H29F3N4O4
Molecular Weight470.49 g/mol
Exact Mass470.21
IUPAC Name(2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide
SMILESC=C(C)/C(=C\C(=CCC)C(F)(F)F)C(=O)NCC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H29F3N4O4/c1-6-7-15(22(23,24)25)12-16(14(2)3)18(31)26-13-17(30)29-10-8-21(9-11-29)19(32)27(4)20(33)28(21)5/h7,12H,2,6,8-11,13H2,1,3-5H3,(H,26,31)/b15-7?,16-12+
InChIKeyPKPFYQCLNYGZSI-JJGARPFQSA-N
XLogP2.39
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide?
The IUPAC name of (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide (CID 144940492) is (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide?
The canonical SMILES for (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide is C=C(C)/C(=C\C(=CCC)C(F)(F)F)C(=O)NCC(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C.
What is the InChIKey of (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide?
The InChIKey is PKPFYQCLNYGZSI-JJGARPFQSA-N. The full InChI is InChI=1S/C22H29F3N4O4/c1-6-7-15(22(23,24)25)12-16(14(2)3)18(31)26-13-17(30)29-10-8-21(9-11-29)19(32)27(4)20(33)28(21)5/h7,12H,2,6,8-11,13H2,1,3-5H3,(H,26,31)/b15-7?,16-12+.
What are the key properties of (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide?
(2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide has a molecular weight of 470.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-(1,3-dimethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethyl]-2-prop-1-en-2-yl-4-(trifluoromethyl)hepta-2,4-dienamide is sourced from PubChem (CID 144940492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).