N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C22H26F3N3O4 — CID 77191414

IUPACN-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CCCC(O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CCOC1
InChIInChI=1S/C22H26F3N3O4/c23-22(24,25)14-6-4-13(5-7-14)20-18(11-26-16-8-9-31-12-16)19(28-32-20)21(30)27-15-2-1-3-17(29)10-15/h4-7,15-17,26,29H,1-3,8-12H2,(H,27,30)
InChIKeyGOBBHVNODWESKR-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.27
Rot. Bonds6

About N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 77191414) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID77191414
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC NameN-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CCCC(O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CCOC1
InChIInChI=1S/C22H26F3N3O4/c23-22(24,25)14-6-4-13(5-7-14)20-18(11-26-16-8-9-31-12-16)19(28-32-20)21(30)27-15-2-1-3-17(29)10-15/h4-7,15-17,26,29H,1-3,8-12H2,(H,27,30)
InChIKeyGOBBHVNODWESKR-UHFFFAOYSA-N
XLogP3.27
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 67121064
N-(4-hydroxycyclohexyl)-4-[(oxan-4-ylmethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87153011
N-cyclopentyl-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66793026
N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 46865479
N-cyclopentyl-4-[(2-piperidin-1-ylethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66792958
5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide
CID 75236386
4-[(cyclopropylamino)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66792951
N-cyclopentyl-4-formyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 86663337
N-cyclopentyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66792819
[4-[[4-[[(2-methoxy-2-methylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carbonyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
CID 87152991
4-chloro-N-[(1R,2S)-2-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 25182039
4-chloro-N-[(1S,2R,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 67121108

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 77191414) is N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is O=C(NC1CCCC(O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CCOC1.
What is the InChIKey of N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is GOBBHVNODWESKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c23-22(24,25)14-6-4-13(5-7-14)20-18(11-26-16-8-9-31-12-16)19(28-32-20)21(30)27-15-2-1-3-17(29)10-15/h4-7,15-17,26,29H,1-3,8-12H2,(H,27,30).
What are the key properties of N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 77191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).