trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine

C22H24FN3O — CID 56774062

IUPACtrans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine
SMILESCC1(C)[C@H](Cc2cc(-c3ccc(F)cc3)on2)C[C@@H]1NCc1cccnc1
InChIInChI=1S/C22H24FN3O/c1-22(2)17(11-21(22)25-14-15-4-3-9-24-13-15)10-19-12-20(27-26-19)16-5-7-18(23)8-6-16/h3-9,12-13,17,21,25H,10-11,14H2,1-2H3/t17-,21+/m1/s1
InChIKeyCCQBLAVNHCFPAI-UTKZUKDTSA-N
MW365.45 g/mol
LogP4.62
Rot. Bonds6

About trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine

trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine (PubChem CID 56774062) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine
PubChem CID56774062
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Nametrans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine
SMILESCC1(C)[C@H](Cc2cc(-c3ccc(F)cc3)on2)C[C@@H]1NCc1cccnc1
InChIInChI=1S/C22H24FN3O/c1-22(2)17(11-21(22)25-14-15-4-3-9-24-13-15)10-19-12-20(27-26-19)16-5-7-18(23)8-6-16/h3-9,12-13,17,21,25H,10-11,14H2,1-2H3/t17-,21+/m1/s1
InChIKeyCCQBLAVNHCFPAI-UTKZUKDTSA-N
XLogP4.62
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4S)-1-cyclohexyl-3-(2-pyridin-2-ylpropan-2-ylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 141678041
5-phenyl-N-(2-pyridinylmethyl)-3-isoxazolecarboxamide
CID 973877
3-(4-Fluorophenyl)-4-pyridin-4-yl-1,2-oxazole
CID 9816180
5-[5-(4-Carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665015
5-[5-(3-Carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665126
5-phenyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 973868
N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-(pyridin-4-yl)isoxazol-5-yl)isobutyramide
CID 10140239
N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-isopropylisoxazol-5-yl)isonicotinamide
CID 10227245
4-[3-(4-Fluorophenyl)-5-isopropylisoxazol-4-yl]pyridine
CID 16115351
3-(4-Fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-amine
CID 58659496
(3S,6R)-4-[5-(4-fluorophenyl)isoxazole-3-carbonyl]-3-isobutyl-6-(1H-pyrrol-2-yl)piperazin-2-one
CID 68158217
N-[3-(4-fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-yl]-2-phenylacetamide
CID 118706305

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine (CID 56774062) is trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine is CC1(C)[C@H](Cc2cc(-c3ccc(F)cc3)on2)C[C@@H]1NCc1cccnc1.
What is the InChIKey of trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine?
The InChIKey is CCQBLAVNHCFPAI-UTKZUKDTSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-22(2)17(11-21(22)25-14-15-4-3-9-24-13-15)10-19-12-20(27-26-19)16-5-7-18(23)8-6-16/h3-9,12-13,17,21,25H,10-11,14H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine?
trans-(1S,3S)-3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine has a molecular weight of 365.45 g/mol, XLogP of 4.62, 6 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-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-(pyridin-3-ylmethyl)cyclobutan-1-amine is sourced from PubChem (CID 56774062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).