N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide

C22H23F4N5O4 — CID 11627406

IUPACN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide
SMILESCC1(C)C(=O)N(c2ccc(OC(F)(F)F)c(NC(=O)CNCCF)c2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C22H23F4N5O4/c1-21(2)19(33)31(20(34)30(21)13-14-5-8-27-9-6-14)15-3-4-17(35-22(24,25)26)16(11-15)29-18(32)12-28-10-7-23/h3-6,8-9,11,28H,7,10,12-13H2,1-2H3,(H,29,32)
InChIKeyZCZQEGCFDOUTKE-UHFFFAOYSA-N
MW497.45 g/mol
LogP3.23
Rot. Bonds9

About N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide

N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide (PubChem CID 11627406) has the molecular formula C22H23F4N5O4 and a molecular weight of 497.45 g/mol. Its IUPAC name is N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide.

Molecular Properties

Compound NameN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide
PubChem CID11627406
Molecular FormulaC22H23F4N5O4
Molecular Weight497.45 g/mol
Exact Mass497.17
IUPAC NameN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide
SMILESCC1(C)C(=O)N(c2ccc(OC(F)(F)F)c(NC(=O)CNCCF)c2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C22H23F4N5O4/c1-21(2)19(33)31(20(34)30(21)13-14-5-8-27-9-6-14)15-3-4-17(35-22(24,25)26)16(11-15)29-18(32)12-28-10-7-23/h3-6,8-9,11,28H,7,10,12-13H2,1-2H3,(H,29,32)
InChIKeyZCZQEGCFDOUTKE-UHFFFAOYSA-N
XLogP3.23
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide?
The IUPAC name of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide (CID 11627406) is N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide.
What is the SMILES notation for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide?
The canonical SMILES for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide is CC1(C)C(=O)N(c2ccc(OC(F)(F)F)c(NC(=O)CNCCF)c2)C(=O)N1Cc1ccncc1.
What is the InChIKey of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide?
The InChIKey is ZCZQEGCFDOUTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O4/c1-21(2)19(33)31(20(34)30(21)13-14-5-8-27-9-6-14)15-3-4-17(35-22(24,25)26)16(11-15)29-18(32)12-28-10-7-23/h3-6,8-9,11,28H,7,10,12-13H2,1-2H3,(H,29,32).
What are the key properties of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide?
N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide has a molecular weight of 497.45 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-(2-fluoroethylamino)acetamide is sourced from PubChem (CID 11627406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).