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

C21H26F3N3O3 — CID 46865479

IUPACN-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NCc1c(C(=O)NC2CCC(O)CC2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-7-9-16(28)10-8-15)27-30-19(17)13-3-5-14(6-4-13)21(22,23)24/h3-6,12,15-16,25,28H,7-11H2,1-2H3,(H,26,29)
InChIKeyBQJIAHVGDSKBSQ-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.89
Rot. Bonds6

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

N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 46865479) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID46865479
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC NameN-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NCc1c(C(=O)NC2CCC(O)CC2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-7-9-16(28)10-8-15)27-30-19(17)13-3-5-14(6-4-13)21(22,23)24/h3-6,12,15-16,25,28H,7-11H2,1-2H3,(H,26,29)
InChIKeyBQJIAHVGDSKBSQ-UHFFFAOYSA-N
XLogP3.89
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66793026
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-methylpropyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66792819
4-[(cyclopropylamino)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66792951
N-cyclopentyl-4-[(2-piperidin-1-ylethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66792958
N-(3-hydroxycyclohexyl)-4-[(oxolan-3-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 77191414
[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
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-fluoro-N-[(1S,3R)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 67121064
N-cyclopentyl-4-formyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 86663337
4-chloro-N-[(1R,2S)-2-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 25182039
4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 66792972

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 46865479) is N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)NCc1c(C(=O)NC2CCC(O)CC2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BQJIAHVGDSKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-7-9-16(28)10-8-15)27-30-19(17)13-3-5-14(6-4-13)21(22,23)24/h3-6,12,15-16,25,28H,7-11H2,1-2H3,(H,26,29).
What are the key properties of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46865479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).