trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine

C20H28FN3O — CID 56774037

IUPACtrans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine
SMILESCN(C)Cc1cc(C[C@@H]2C[C@H](NCc3ccc(F)cc3)C2(C)C)no1
InChIInChI=1S/C20H28FN3O/c1-20(2)15(9-17-11-18(25-23-17)13-24(3)4)10-19(20)22-12-14-5-7-16(21)8-6-14/h5-8,11,15,19,22H,9-10,12-13H2,1-4H3/t15-,19+/m1/s1
InChIKeyMCIMUQDTYDYJME-BEFAXECRSA-N
MW345.46 g/mol
LogP3.62
Rot. Bonds7

About trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine

trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine (PubChem CID 56774037) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine
PubChem CID56774037
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Nametrans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine
SMILESCN(C)Cc1cc(C[C@@H]2C[C@H](NCc3ccc(F)cc3)C2(C)C)no1
InChIInChI=1S/C20H28FN3O/c1-20(2)15(9-17-11-18(25-23-17)13-24(3)4)10-19(20)22-12-14-5-7-16(21)8-6-14/h5-8,11,15,19,22H,9-10,12-13H2,1-4H3/t15-,19+/m1/s1
InChIKeyMCIMUQDTYDYJME-BEFAXECRSA-N
XLogP3.62
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
CID 1484369
(3S,6S)-6-cyclobutyl-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutylpiperazin-2-one
CID 68158590
4-methyl-N-[2-(3-methyl-5-isoxazolyl)-1-phenylethyl]aniline
CID 11842385
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 24793248
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidine-3-carboxamide
CID 24819349
5-[(2R)-1-methylpyrrolidin-2-yl]-3-phenyl-1,2-oxazole
CID 44358942
3-benzyl-5-[(2R)-1-methylpyrrolidin-2-yl]-1,2-oxazole
CID 44359142
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-neopentylisoxazol-5-yl)cyclohexylamino)butan-2-yl)acetamide
CID 49800161
N-((2S,3R)-4-(1-(3-tert-butylisoxazol-5-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52943931
1-(3,5-Dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea
CID 122195471
(3S,6S)-6-tert-butyl-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-piperazin-2-one
CID 68179634
methyl 4-[4-[5-(acetamidomethyl)isoxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 476916

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine (CID 56774037) is trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine is CN(C)Cc1cc(C[C@@H]2C[C@H](NCc3ccc(F)cc3)C2(C)C)no1.
What is the InChIKey of trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine?
The InChIKey is MCIMUQDTYDYJME-BEFAXECRSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-20(2)15(9-17-11-18(25-23-17)13-24(3)4)10-19(20)22-12-14-5-7-16(21)8-6-14/h5-8,11,15,19,22H,9-10,12-13H2,1-4H3/t15-,19+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine?
trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine has a molecular weight of 345.46 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 56774037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).