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

C23H30F3N3O4 — CID 54580312

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)(CO)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H30F3N3O4/c1-22(2,13-30)12-27-11-18-19(21(32)28-16-4-3-5-17(31)10-16)29-33-20(18)14-6-8-15(9-7-14)23(24,25)26/h6-9,16-17,27,30-31H,3-5,10-13H2,1-2H3,(H,28,32)/t16-,17+/m1/s1
InChIKeyKBEWJXHLWZGYOK-SJORKVTESA-N
MW469.50 g/mol
LogP3.50
Rot. Bonds8

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

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 54580312) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID54580312
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)(CO)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H30F3N3O4/c1-22(2,13-30)12-27-11-18-19(21(32)28-16-4-3-5-17(31)10-16)29-33-20(18)14-6-8-15(9-7-14)23(24,25)26/h6-9,16-17,27,30-31H,3-5,10-13H2,1-2H3,(H,28,32)/t16-,17+/m1/s1
InChIKeyKBEWJXHLWZGYOK-SJORKVTESA-N
XLogP3.50
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
(1R,3S)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181771
4-chloro-5-(4-chloro-3-fluorophenyl)-N-[(1R,3S)-3-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
CID 25181773
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-cyclohexyl-5-(4-fluorophenyl)-3-isoxazolecarboxamide
CID 15992620
N-cyclohexyl-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093791
4-Chloro-5-(4-chlorophenyl)-N-((1R,3S)-3-hydroxycyclohexyl)isoxazole-3-carboxamide
CID 25181625
(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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 54580312) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)(CO)CNCc1c(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-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KBEWJXHLWZGYOK-SJORKVTESA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-22(2,13-30)12-27-11-18-19(21(32)28-16-4-3-5-17(31)10-16)29-33-20(18)14-6-8-15(9-7-14)23(24,25)26/h6-9,16-17,27,30-31H,3-5,10-13H2,1-2H3,(H,28,32)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54580312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).