(2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C16H20F3N3O3 — CID 167865562

IUPAC(2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cnc(C2CC2)o1)N1C[C@@H]2C[C@H]1CN2CC(O)CC(F)(F)F
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)4-12(23)8-21-6-11-3-10(21)7-22(11)15(24)13-5-20-14(25-13)9-1-2-9/h5,9-12,23H,1-4,6-8H2/t10-,11-,12?/m0/s1
InChIKeyONFRYWLHURBTAZ-NDQFZYFBSA-N
MW359.35 g/mol
LogP1.76
Rot. Bonds5

About (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 167865562) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID167865562
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name(2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1cnc(C2CC2)o1)N1C[C@@H]2C[C@H]1CN2CC(O)CC(F)(F)F
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)4-12(23)8-21-6-11-3-10(21)7-22(11)15(24)13-5-20-14(25-13)9-1-2-9/h5,9-12,23H,1-4,6-8H2/t10-,11-,12?/m0/s1
InChIKeyONFRYWLHURBTAZ-NDQFZYFBSA-N
XLogP1.76
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Related Compounds

(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
CID 166271036
2-cyclopropyl-N-[1-(2,2-difluoroethyl)indazol-3-yl]-1,3-oxazole-5-carboxamide
CID 136573178
2-[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]acetic acid
CID 167900966
1-[5-[(1S,4S)-5-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone
CID 87353034
4-[[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]methyl]benzoic acid
CID 122035175
2-[(1S,4S)-5-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butanamide
CID 166380284
2-cyclopropyl-5-[[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-oxazole;2,2,2-trifluoroacetic acid
CID 167802712
(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 170155617
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(1R,4R)-5-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 171744242
2-cyclopropyl-5-[[5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,4-oxadiazole
CID 172900784
(2-cyclopropyl-1,3-oxazol-5-yl)-[4-[4-(difluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 170332340
2-(thiolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 115021666

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 167865562) is (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1cnc(C2CC2)o1)N1C[C@@H]2C[C@H]1CN2CC(O)CC(F)(F)F.
What is the InChIKey of (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is ONFRYWLHURBTAZ-NDQFZYFBSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c17-16(18,19)4-12(23)8-21-6-11-3-10(21)7-22(11)15(24)13-5-20-14(25-13)9-1-2-9/h5,9-12,23H,1-4,6-8H2/t10-,11-,12?/m0/s1.
What are the key properties of (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 359.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-1,3-oxazol-5-yl)-[(1S,4S)-5-(4,4,4-trifluoro-2-hydroxybutyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 167865562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).