N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C13H17F3N2O3 — CID 138035485

IUPACN-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@H]1CCC[C@@H](CO)C1)c1ncoc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)11-10(18-7-21-11)12(20)17-5-8-2-1-3-9(4-8)6-19/h7-9,19H,1-6H2,(H,17,20)/t8-,9+/m0/s1
InChIKeyKHIRVEWNFSYYET-DTWKUNHWSA-N
MW306.28 g/mol
LogP2.22
Rot. Bonds4

About N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 138035485) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID138035485
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC NameN-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@H]1CCC[C@@H](CO)C1)c1ncoc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)11-10(18-7-21-11)12(20)17-5-8-2-1-3-9(4-8)6-19/h7-9,19H,1-6H2,(H,17,20)/t8-,9+/m0/s1
InChIKeyKHIRVEWNFSYYET-DTWKUNHWSA-N
XLogP2.22
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]-1,3-oxazole-4-carboxamide
CID 125159360
5-methyl-N-(1,1,1-trifluoro-2-hydroxypentan-3-yl)-1,3-oxazole-4-carboxamide
CID 132344982
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 137978436
1-Oxa-4-azaspiro[5.5]undecan-4-yl-[5-(trifluoromethyl)-1,3-oxazol-4-yl]methanone
CID 122134871
N-(3-ethoxy-2,2-diethylcyclobutyl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 122153301
N-[(1R,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535055
N-[(1S,3S)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535056
N-[(1S,3R)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535057
N-[(1R,3S)-3-ethoxy-2,2-diethylcyclobutyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 125535058
(3S)-5-methyl-3-[[[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]methyl]hexanoic acid
CID 126838971
3-[1-[5-(Trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 126838973
3-[(3R)-1-[5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]piperidin-3-yl]propanoic acid
CID 129559409

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 138035485) is N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is O=C(NC[C@H]1CCC[C@@H](CO)C1)c1ncoc1C(F)(F)F.
What is the InChIKey of N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is KHIRVEWNFSYYET-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)11-10(18-7-21-11)12(20)17-5-8-2-1-3-9(4-8)6-19/h7-9,19H,1-6H2,(H,17,20)/t8-,9+/m0/s1.
What are the key properties of N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 306.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,3R)-3-(hydroxymethyl)cyclohexyl]methyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138035485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).