2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one

C22H29F4N5O3 — CID 178028501

IUPAC2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one
SMILESCNc1cc(C(COC)N2CC(C(F)(F)F)NC2=O)ccn1.Cc1ccccc1F.NCC=O
InChIInChI=1S/C13H17F3N4O2.C7H7F.C2H5NO/c1-17-11-5-8(3-4-18-11)9(7-22-2)20-6-10(13(14,15)16)19-12(20)21;1-6-4-2-3-5-7(6)8;3-1-2-4/h3-5,9-10H,6-7H2,1-2H3,(H,17,18)(H,19,21);2-5H,1H3;2H,1,3H2
InChIKeyBRNYVVXQDASUCE-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.05
Rot. Bonds6

About 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one

2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one (PubChem CID 178028501) has the molecular formula C22H29F4N5O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one.

Molecular Properties

Compound Name2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one
PubChem CID178028501
Molecular FormulaC22H29F4N5O3
Molecular Weight487.50 g/mol
Exact Mass487.22
IUPAC Name2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one
SMILESCNc1cc(C(COC)N2CC(C(F)(F)F)NC2=O)ccn1.Cc1ccccc1F.NCC=O
InChIInChI=1S/C13H17F3N4O2.C7H7F.C2H5NO/c1-17-11-5-8(3-4-18-11)9(7-22-2)20-6-10(13(14,15)16)19-12(20)21;1-6-4-2-3-5-7(6)8;3-1-2-4/h3-5,9-10H,6-7H2,1-2H3,(H,17,18)(H,19,21);2-5H,1H3;2H,1,3H2
InChIKeyBRNYVVXQDASUCE-UHFFFAOYSA-N
XLogP3.05
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
The IUPAC name of 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one (CID 178028501) is 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one.
What is the SMILES notation for 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
The canonical SMILES for 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one is CNc1cc(C(COC)N2CC(C(F)(F)F)NC2=O)ccn1.Cc1ccccc1F.NCC=O.
What is the InChIKey of 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
The InChIKey is BRNYVVXQDASUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2.C7H7F.C2H5NO/c1-17-11-5-8(3-4-18-11)9(7-22-2)20-6-10(13(14,15)16)19-12(20)21;1-6-4-2-3-5-7(6)8;3-1-2-4/h3-5,9-10H,6-7H2,1-2H3,(H,17,18)(H,19,21);2-5H,1H3;2H,1,3H2.
What are the key properties of 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one?
2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one has a molecular weight of 487.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetaldehyde;1-fluoro-2-methylbenzene;1-[2-methoxy-1-[2-(methylamino)-4-pyridinyl]ethyl]-4-(trifluoromethyl)imidazolidin-2-one is sourced from PubChem (CID 178028501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).