methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate

C23H27F2N3O4 — CID 134209357

IUPACmethyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H27F2N3O4/c1-31-23(30)17-13-28(15-5-3-2-4-6-15)10-9-19(17)26-22(29)20-12-21(32-27-20)16-8-7-14(24)11-18(16)25/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,29)/t17-,19-/m0/s1
InChIKeyWVWBQXJWRJMISR-HKUYNNGSSA-N
MW447.48 g/mol
LogP3.55
Rot. Bonds5

About methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate

methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate (PubChem CID 134209357) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
PubChem CID134209357
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Namemethyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H27F2N3O4/c1-31-23(30)17-13-28(15-5-3-2-4-6-15)10-9-19(17)26-22(29)20-12-21(32-27-20)16-8-7-14(24)11-18(16)25/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,29)/t17-,19-/m0/s1
InChIKeyWVWBQXJWRJMISR-HKUYNNGSSA-N
XLogP3.55
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate (CID 134209357) is methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate is COC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
The InChIKey is WVWBQXJWRJMISR-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c1-31-23(30)17-13-28(15-5-3-2-4-6-15)10-9-19(17)26-22(29)20-12-21(32-27-20)16-8-7-14(24)11-18(16)25/h7-8,11-12,15,17,19H,2-6,9-10,13H2,1H3,(H,26,29)/t17-,19-/m0/s1.
What are the key properties of methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate?
methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate has a molecular weight of 447.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate is sourced from PubChem (CID 134209357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).