2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide

About 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide

2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide (PubChem CID 76629503) has the molecular formula C31H28F3N7O4 and a molecular weight of 619.60 g/mol. Its IUPAC name is 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name	2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide
PubChem CID	76629503
Molecular Formula	C31H28F3N7O4
Molecular Weight	619.60 g/mol
Exact Mass	619.22
IUPAC Name	2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide
SMILES	CC1(C)C(=O)N(c2ccc(OC(F)(F)F)c(NC(=O)C(N)c3ccccc3)c2)C(=O)N1Cc1ccnc(Nc2cccnc2)c1
InChI	InChI=1S/C31H28F3N7O4/c1-30(2)28(43)41(29(44)40(30)18-19-12-14-37-25(15-19)38-21-9-6-13-36-17-21)22-10-11-24(45-31(32,33)34)23(16-22)39-27(42)26(35)20-7-4-3-5-8-20/h3-17,26H,18,35H2,1-2H3,(H,37,38)(H,39,42)
InChIKey	KHOWJKCWAKIZQG-UHFFFAOYSA-N
XLogP	5.50
TPSA	142.78 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide?

The IUPAC name of 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide (CID 76629503) is 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide.

What is the SMILES notation for 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide?

The canonical SMILES for 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide is CC1(C)C(=O)N(c2ccc(OC(F)(F)F)c(NC(=O)C(N)c3ccccc3)c2)C(=O)N1Cc1ccnc(Nc2cccnc2)c1.

What is the InChIKey of 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide?

The InChIKey is KHOWJKCWAKIZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O4/c1-30(2)28(43)41(29(44)40(30)18-19-12-14-37-25(15-19)38-21-9-6-13-36-17-21)22-10-11-24(45-31(32,33)34)23(16-22)39-27(42)26(35)20-7-4-3-5-8-20/h3-17,26H,18,35H2,1-2H3,(H,37,38)(H,39,42).

What are the key properties of 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide?

2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide has a molecular weight of 619.60 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[5-[4,4-dimethyl-2,5-dioxo-3-[[2-(pyridin-3-ylamino)-4-pyridinyl]methyl]imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-2-phenylacetamide is sourced from PubChem (CID 76629503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).