(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

C14H18F3N3O — CID 135094804

IUPAC(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C14H18F3N3O/c1-19-5-10-6-20(7-12(19)9-21-8-10)13-4-11(2-3-18-13)14(15,16)17/h2-4,10,12H,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyHTLKFMJZCUBVNT-PWSUYJOCSA-N
MW301.31 g/mol
LogP1.87
Rot. Bonds1

About (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 135094804) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID135094804
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCN1C[C@H]2COC[C@@H]1CN(c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C14H18F3N3O/c1-19-5-10-6-20(7-12(19)9-21-8-10)13-4-11(2-3-18-13)14(15,16)17/h2-4,10,12H,5-9H2,1H3/t10-,12+/m1/s1
InChIKeyHTLKFMJZCUBVNT-PWSUYJOCSA-N
XLogP1.87
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-N-propan-2-ylpyrimidin-4-amine
CID 135108137
2-(4-bromopiperidin-1-yl)-4-(trifluoromethyl)pyridine
CID 80674656
6-[4-(trifluoromethyl)-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
CID 171326415
(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135112460
N-hydroxy-2-[(5S)-7-[4-(trifluoromethyl)-2-pyridinyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyrimidine-5-carboxamide
CID 162559235
(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride
CID 154899351
1-(2-methoxyethyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133369766
4-[4-(trifluoromethyl)-2-pyridinyl]thiomorpholine
CID 121020750
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone
CID 171940191
1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;dihydrochloride
CID 67243169
(1S,5R)-9-methyl-7-(2-methylquinolin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155916368
(2S)-4-[4-(trifluoromethyl)-2-pyridinyl]morpholine-2-carboxylic acid
CID 97108044

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 135094804) is (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is CN1C[C@H]2COC[C@@H]1CN(c1cc(C(F)(F)F)ccn1)C2.
What is the InChIKey of (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is HTLKFMJZCUBVNT-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-19-5-10-6-20(7-12(19)9-21-8-10)13-4-11(2-3-18-13)14(15,16)17/h2-4,10,12H,5-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 301.31 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 135094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).