N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid

C28H32F6N6O6 — CID 11563731

IUPACN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCC(=O)Nc2cc(N3C(=O)N(Cc4ccncc4)C(C)(C)C3=O)ccc2OC(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31F3N6O4.C2HF3O2/c1-25(2)23(37)35(24(38)34(25)17-18-6-9-30-10-7-18)19-4-5-21(39-26(27,28)29)20(16-19)31-22(36)8-11-33-14-12-32(3)13-15-33;3-2(4,5)1(6)7/h4-7,9-10,16H,8,11-15,17H2,1-3H3,(H,31,36);(H,6,7)
InChIKeyDNXOATDSPRVLJU-UHFFFAOYSA-N
MW662.59 g/mol
LogP3.94
Rot. Bonds8

About N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid

N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 11563731) has the molecular formula C28H32F6N6O6 and a molecular weight of 662.59 g/mol. Its IUPAC name is N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID11563731
Molecular FormulaC28H32F6N6O6
Molecular Weight662.59 g/mol
Exact Mass662.23
IUPAC NameN-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(CCC(=O)Nc2cc(N3C(=O)N(Cc4ccncc4)C(C)(C)C3=O)ccc2OC(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31F3N6O4.C2HF3O2/c1-25(2)23(37)35(24(38)34(25)17-18-6-9-30-10-7-18)19-4-5-21(39-26(27,28)29)20(16-19)31-22(36)8-11-33-14-12-32(3)13-15-33;3-2(4,5)1(6)7/h4-7,9-10,16H,8,11-15,17H2,1-3H3,(H,31,36);(H,6,7)
InChIKeyDNXOATDSPRVLJU-UHFFFAOYSA-N
XLogP3.94
TPSA135.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid (CID 11563731) is N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid is CN1CCN(CCC(=O)Nc2cc(N3C(=O)N(Cc4ccncc4)C(C)(C)C3=O)ccc2OC(F)(F)F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DNXOATDSPRVLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4.C2HF3O2/c1-25(2)23(37)35(24(38)34(25)17-18-6-9-30-10-7-18)19-4-5-21(39-26(27,28)29)20(16-19)31-22(36)8-11-33-14-12-32(3)13-15-33;3-2(4,5)1(6)7/h4-7,9-10,16H,8,11-15,17H2,1-3H3,(H,31,36);(H,6,7).
What are the key properties of N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid?
N-[5-[4,4-dimethyl-2,5-dioxo-3-(pyridin-4-ylmethyl)imidazolidin-1-yl]-2-(trifluoromethoxy)phenyl]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 662.59 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3-(4-methylpiperazin-1-yl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11563731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).