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

C22H25F2N3O4 — CID 134209107

IUPAC(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H25F2N3O4/c23-13-6-7-15(17(24)10-13)20-11-19(26-31-20)21(28)25-18-8-9-27(12-16(18)22(29)30)14-4-2-1-3-5-14/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H,25,28)(H,29,30)/t16-,18-/m0/s1
InChIKeyHOMDHUSGKMICQM-WMZOPIPTSA-N
MW433.46 g/mol
LogP3.46
Rot. Bonds5

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

(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (PubChem CID 134209107) has the molecular formula C22H25F2N3O4 and a molecular weight of 433.46 g/mol. Its IUPAC name is (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
PubChem CID134209107
Molecular FormulaC22H25F2N3O4
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
SMILESO=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C22H25F2N3O4/c23-13-6-7-15(17(24)10-13)20-11-19(26-31-20)21(28)25-18-8-9-27(12-16(18)22(29)30)14-4-2-1-3-5-14/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H,25,28)(H,29,30)/t16-,18-/m0/s1
InChIKeyHOMDHUSGKMICQM-WMZOPIPTSA-N
XLogP3.46
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid (CID 134209107) is (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
The InChIKey is HOMDHUSGKMICQM-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H25F2N3O4/c23-13-6-7-15(17(24)10-13)20-11-19(26-31-20)21(28)25-18-8-9-27(12-16(18)22(29)30)14-4-2-1-3-5-14/h6-7,10-11,14,16,18H,1-5,8-9,12H2,(H,25,28)(H,29,30)/t16-,18-/m0/s1.
What are the key properties of (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid?
(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 134209107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).