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

C23H29F2N3O3 — CID 162657868

IUPACN-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCCO[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H29F2N3O3/c1-2-30-22-14-28(16-6-4-3-5-7-16)11-10-19(22)26-23(29)20-13-21(31-27-20)17-9-8-15(24)12-18(17)25/h8-9,12-13,16,19,22H,2-7,10-11,14H2,1H3,(H,26,29)/t19-,22-/m0/s1
InChIKeyKGCOHCCXNRVPTA-UGKGYDQZSA-N
MW433.50 g/mol
LogP4.16
Rot. Bonds6

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

N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (PubChem CID 162657868) has the molecular formula C23H29F2N3O3 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
PubChem CID162657868
Molecular FormulaC23H29F2N3O3
Molecular Weight433.50 g/mol
Exact Mass433.22
IUPAC NameN-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
SMILESCCO[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIInChI=1S/C23H29F2N3O3/c1-2-30-22-14-28(16-6-4-3-5-7-16)11-10-19(22)26-23(29)20-13-21(31-27-20)17-9-8-15(24)12-18(17)25/h8-9,12-13,16,19,22H,2-7,10-11,14H2,1H3,(H,26,29)/t19-,22-/m0/s1
InChIKeyKGCOHCCXNRVPTA-UGKGYDQZSA-N
XLogP4.16
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S)-4-((S)-3-(3,4-Difluoro-phenyl)-2-{3-[(5-methyl-isoxazole-3-carbonyl)-amino]-2-oxo-2H-pyridin-1-yl}-propionylamino)-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6477670
(E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-piperidin-3-yl)-pent-2-enoic acid ethyl ester
CID 6478231
N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
Morpholin-4-yl-(5-p-tolyl-isoxazol-3-yl)-methanone
CID 1093793
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 52918271
N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-4-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 54586192
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557322
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
5-(2-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 1093869
3-(4-fluorophenyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 17096043
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6476893
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxo-hept-2-enoate
CID 6476894

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide (CID 162657868) is N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is CCO[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1.
What is the InChIKey of N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is KGCOHCCXNRVPTA-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H29F2N3O3/c1-2-30-22-14-28(16-6-4-3-5-7-16)11-10-19(22)26-23(29)20-13-21(31-27-20)17-9-8-15(24)12-18(17)25/h8-9,12-13,16,19,22H,2-7,10-11,14H2,1H3,(H,26,29)/t19-,22-/m0/s1.
What are the key properties of N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide?
N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-cyclohexyl-3-ethoxypiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162657868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).