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

C23H30F3N3O3 — CID 54581319

IUPAC4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C23H30F3N3O3/c1-4-29(14(2)3)13-19-20(22(31)27-17-6-5-7-18(30)12-17)28-32-21(19)15-8-10-16(11-9-15)23(24,25)26/h8-11,14,17-18,30H,4-7,12-13H2,1-3H3,(H,27,31)/t17-,18+/m1/s1
InChIKeyDISXQTWISHCFDW-MSOLQXFVSA-N
MW453.51 g/mol
LogP4.62
Rot. Bonds7

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

4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 54581319) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID54581319
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Name4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C23H30F3N3O3/c1-4-29(14(2)3)13-19-20(22(31)27-17-6-5-7-18(30)12-17)28-32-21(19)15-8-10-16(11-9-15)23(24,25)26/h8-11,14,17-18,30H,4-7,12-13H2,1-3H3,(H,27,31)/t17-,18+/m1/s1
InChIKeyDISXQTWISHCFDW-MSOLQXFVSA-N
XLogP4.62
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 54581319) is 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CCN(Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is DISXQTWISHCFDW-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-4-29(14(2)3)13-19-20(22(31)27-17-6-5-7-18(30)12-17)28-32-21(19)15-8-10-16(11-9-15)23(24,25)26/h8-11,14,17-18,30H,4-7,12-13H2,1-3H3,(H,27,31)/t17-,18+/m1/s1.
What are the key properties of 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(propan-2-yl)amino]methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54581319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).