N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine

C20H27F3N2O — CID 154818146

IUPACN,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCc1ccc(C(F)(F)F)cc1CN1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H27F3N2O/c1-13-4-5-15(20(21,22)23)8-14(13)9-25-11-17-16(10-24(2)3)18-6-7-19(17,12-25)26-18/h4-5,8,16-18H,6-7,9-12H2,1-3H3/t16-,17+,18+,19+/m0/s1
InChIKeyCRSLEXQDZCWEPV-WJFTUGDTSA-N
MW368.44 g/mol
LogP3.55
Rot. Bonds4

About N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine

N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (PubChem CID 154818146) has the molecular formula C20H27F3N2O and a molecular weight of 368.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
PubChem CID154818146
Molecular FormulaC20H27F3N2O
Molecular Weight368.44 g/mol
Exact Mass368.21
IUPAC NameN,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine
SMILESCc1ccc(C(F)(F)F)cc1CN1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C20H27F3N2O/c1-13-4-5-15(20(21,22)23)8-14(13)9-25-11-17-16(10-24(2)3)18-6-7-19(17,12-25)26-18/h4-5,8,16-18H,6-7,9-12H2,1-3H3/t16-,17+,18+,19+/m0/s1
InChIKeyCRSLEXQDZCWEPV-WJFTUGDTSA-N
XLogP3.55
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine (CID 154818146) is N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is Cc1ccc(C(F)(F)F)cc1CN1C[C@@H]2[C@H](CN(C)C)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
The InChIKey is CRSLEXQDZCWEPV-WJFTUGDTSA-N. The full InChI is InChI=1S/C20H27F3N2O/c1-13-4-5-15(20(21,22)23)8-14(13)9-25-11-17-16(10-24(2)3)18-6-7-19(17,12-25)26-18/h4-5,8,16-18H,6-7,9-12H2,1-3H3/t16-,17+,18+,19+/m0/s1.
What are the key properties of N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine?
N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine has a molecular weight of 368.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(1S,5S,6R,7R)-3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanamine is sourced from PubChem (CID 154818146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).