cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine

C17H23F3N4O — CID 126805022

IUPACcis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCc1c(-c2cc(CN(C)[C@H]3CCCC[C@H]3C(F)(F)F)on2)cnn1C
InChIInChI=1S/C17H23F3N4O/c1-11-13(9-21-24(11)3)15-8-12(25-22-15)10-23(2)16-7-5-4-6-14(16)17(18,19)20/h8-9,14,16H,4-7,10H2,1-3H3/t14-,16+/m1/s1
InChIKeyRVCOMTDMSBIRDD-ZBFHGGJFSA-N
MW356.39 g/mol
LogP3.94
Rot. Bonds4

About cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine

cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 126805022) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine
PubChem CID126805022
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Namecis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine
SMILESCc1c(-c2cc(CN(C)[C@H]3CCCC[C@H]3C(F)(F)F)on2)cnn1C
InChIInChI=1S/C17H23F3N4O/c1-11-13(9-21-24(11)3)15-8-12(25-22-15)10-23(2)16-7-5-4-6-14(16)17(18,19)20/h8-9,14,16H,4-7,10H2,1-3H3/t14-,16+/m1/s1
InChIKeyRVCOMTDMSBIRDD-ZBFHGGJFSA-N
XLogP3.94
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine (CID 126805022) is cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine is Cc1c(-c2cc(CN(C)[C@H]3CCCC[C@H]3C(F)(F)F)on2)cnn1C.
What is the InChIKey of cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is RVCOMTDMSBIRDD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H23F3N4O/c1-11-13(9-21-24(11)3)15-8-12(25-22-15)10-23(2)16-7-5-4-6-14(16)17(18,19)20/h8-9,14,16H,4-7,10H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine?
cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 356.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-N-methyl-2-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 126805022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).