N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide

C25H31F2N3O3 — CID 70797832

IUPACN-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide
SMILESNN(CCCC1CCCCC1)C(=O)c1coc([C@@H]2[C@H](Cc3cc(F)cc(F)c3)[C@@H]3C[C@H]2O3)n1
InChIInChI=1S/C25H31F2N3O3/c26-17-9-16(10-18(27)12-17)11-19-21-13-22(33-21)23(19)24-29-20(14-32-24)25(31)30(28)8-4-7-15-5-2-1-3-6-15/h9-10,12,14-15,19,21-23H,1-8,11,13,28H2/t19-,21+,22-,23-/m1/s1
InChIKeyIUZANCHDRYEBJT-CWKRKGSWSA-N
MW459.54 g/mol
LogP4.74
Rot. Bonds8

About N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide

N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide (PubChem CID 70797832) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound NameN-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide
PubChem CID70797832
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC NameN-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide
SMILESNN(CCCC1CCCCC1)C(=O)c1coc([C@@H]2[C@H](Cc3cc(F)cc(F)c3)[C@@H]3C[C@H]2O3)n1
InChIInChI=1S/C25H31F2N3O3/c26-17-9-16(10-18(27)12-17)11-19-21-13-22(33-21)23(19)24-29-20(14-32-24)25(31)30(28)8-4-7-15-5-2-1-3-6-15/h9-10,12,14-15,19,21-23H,1-8,11,13,28H2/t19-,21+,22-,23-/m1/s1
InChIKeyIUZANCHDRYEBJT-CWKRKGSWSA-N
XLogP4.74
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyclohexylbutyl)-2-[(2R)-3-[(3-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 123536483
2,3-dihydroxypropyl 3-[2-[[(1R,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-4-fluorophenyl]propanoate
CID 46940294
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[2-(ethylamino)-2-oxoethoxy]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 24785690
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 18648588
4-cyclohexylbutyl 2-[(1R,2S,3R,4S)-3-[[2-(3-oxo-3-phenylmethoxypropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylate
CID 10416143
methyl 3-[2-[[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamothioyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]propanoate
CID 10370015
3-[2-[2-[(1S,2R,3S,4R)-3-[4-(4-cyclohexylbutylcarbamoyl)-1,3-oxazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethyl]phenyl]propanoic acid
CID 10459406
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[[2-[3-(methanesulfonamido)-3-oxopropyl]phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 10438303
3-[(3,5-difluorophenyl)methyl]cycloheptan-1-amine
CID 105409667
N-(4-cyclohexylbutyl)-2-[(1R,2S,3R,4S)-3-[5-(2H-tetrazol-5-yl)pent-2-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxamide
CID 57310195
2-[3-[[2-[3-(ethylamino)-3-oxopropyl]-5-fluorophenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 22145492
(3R)-6-cyclohexyl-3-[4-(dimethylcarbamoyl)-1,3-oxazol-2-yl]hexanoic acid
CID 139958657

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide?
The IUPAC name of N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide (CID 70797832) is N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide is NN(CCCC1CCCCC1)C(=O)c1coc([C@@H]2[C@H](Cc3cc(F)cc(F)c3)[C@@H]3C[C@H]2O3)n1.
What is the InChIKey of N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide?
The InChIKey is IUZANCHDRYEBJT-CWKRKGSWSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c26-17-9-16(10-18(27)12-17)11-19-21-13-22(33-21)23(19)24-29-20(14-32-24)25(31)30(28)8-4-7-15-5-2-1-3-6-15/h9-10,12,14-15,19,21-23H,1-8,11,13,28H2/t19-,21+,22-,23-/m1/s1.
What are the key properties of N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide?
N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide has a molecular weight of 459.54 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylpropyl)-2-[(1R,2R,3S,4S)-3-[(3,5-difluorophenyl)methyl]-5-oxabicyclo[2.1.1]hexan-2-yl]-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 70797832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).