1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

C20H24F3N3O4 — CID 166435969

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CCC(=O)N2CCCC2CN)oc1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-13-18(14-6-3-2-4-7-14)23-16(20-13)9-10-17(22)21-11-5-8-15(21)12-19;3-2(4,5)1(6)7/h2-4,6-7,15H,5,8-12,19H2,1H3;(H,6,7)
InChIKeyAYFWMTQVEUDUBF-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 166435969) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID166435969
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CCC(=O)N2CCCC2CN)oc1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2.C2HF3O2/c1-13-18(14-6-3-2-4-7-14)23-16(20-13)9-10-17(22)21-11-5-8-15(21)12-19;3-2(4,5)1(6)7/h2-4,6-7,15H,5,8-12,19H2,1H3;(H,6,7)
InChIKeyAYFWMTQVEUDUBF-UHFFFAOYSA-N
XLogP3.17
TPSA109.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;dihydrochloride
CID 119423293
1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 95284565
2-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196063
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119630842
(7S)-1-[3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanoyl]-7-phenyl-1,4-diazepan-5-one
CID 99805056
N-(2-amino-1-cyclopropylethyl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 119614530
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
N-(2-aminoethyl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide;dihydrochloride
CID 119383262
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)-N-pyrrolidin-3-ylpropanamide
CID 119451162
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 166435969) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is Cc1nc(CCC(=O)N2CCCC2CN)oc1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is AYFWMTQVEUDUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.C2HF3O2/c1-13-18(14-6-3-2-4-7-14)23-16(20-13)9-10-17(22)21-11-5-8-15(21)12-19;3-2(4,5)1(6)7/h2-4,6-7,15H,5,8-12,19H2,1H3;(H,6,7).
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166435969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).