N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C22H28F3N3O4 — CID 54581321

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOCCN(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O4/c1-28(10-11-31-2)13-18-19(21(30)26-16-4-3-5-17(29)12-16)27-32-20(18)14-6-8-15(9-7-14)22(23,24)25/h6-9,16-17,29H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,17+/m1/s1
InChIKeyHDNOSZLMFBIFFW-SJORKVTESA-N
MW455.48 g/mol
LogP3.47
Rot. Bonds8

About N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 54581321) has the molecular formula C22H28F3N3O4 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID54581321
Molecular FormulaC22H28F3N3O4
Molecular Weight455.48 g/mol
Exact Mass455.20
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOCCN(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O4/c1-28(10-11-31-2)13-18-19(21(30)26-16-4-3-5-17(29)12-16)27-32-20(18)14-6-8-15(9-7-14)22(23,24)25/h6-9,16-17,29H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,17+/m1/s1
InChIKeyHDNOSZLMFBIFFW-SJORKVTESA-N
XLogP3.47
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3S)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181771
4-chloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
CID 25182447
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
N-cyclohexyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093785
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
5-(4-fluorophenyl)-N-(2-morpholinoethyl)isoxazole-3-carboxamide
CID 3236843
5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)isoxazole-3-carboxamide
CID 3243233
(1R,3S)-4-chloro-5-(3,4-difluorophenyl)-N-(3-hydroxycyclohexyl)isoxazole-3-carboxamide
CID 25181768
(1R,3S)-4-chloro-N-(3-hydroxycyclopentyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181770
(1S,3R)-4-chloro-N-(3-hydroxycyclopentyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181911
Cis-4-Chloro-N-(4-hydroxycyclohexyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25182169

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 54581321) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is COCCN(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HDNOSZLMFBIFFW-SJORKVTESA-N. The full InChI is InChI=1S/C22H28F3N3O4/c1-28(10-11-31-2)13-18-19(21(30)26-16-4-3-5-17(29)12-16)27-32-20(18)14-6-8-15(9-7-14)22(23,24)25/h6-9,16-17,29H,3-5,10-13H2,1-2H3,(H,26,30)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[2-methoxyethyl(methyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54581321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).