N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

C21H25F2N3O3 — CID 162673776

IUPACN-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C21H25F2N3O3/c22-13-6-7-15(16(23)10-13)20-11-18(25-29-20)21(28)24-17-8-9-26(12-19(17)27)14-4-2-1-3-5-14/h6-7,10-11,14,17,19,27H,1-5,8-9,12H2,(H,24,28)/t17-,19-/m0/s1
InChIKeyBIUNJCSTWLBNFS-HKUYNNGSSA-N
MW405.45 g/mol
LogP3.12
Rot. Bonds4

About N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide

N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 162673776) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID162673776
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC NameN-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C21H25F2N3O3/c22-13-6-7-15(16(23)10-13)20-11-18(25-29-20)21(28)24-17-8-9-26(12-19(17)27)14-4-2-1-3-5-14/h6-7,10-11,14,17,19,27H,1-5,8-9,12H2,(H,24,28)/t17-,19-/m0/s1
InChIKeyBIUNJCSTWLBNFS-HKUYNNGSSA-N
XLogP3.12
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 162673776) is N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is BIUNJCSTWLBNFS-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c22-13-6-7-15(16(23)10-13)20-11-18(25-29-20)21(28)24-17-8-9-26(12-19(17)27)14-4-2-1-3-5-14/h6-7,10-11,14,17,19,27H,1-5,8-9,12H2,(H,24,28)/t17-,19-/m0/s1.
What are the key properties of N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyclohexyl-3-hydroxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162673776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).