(2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one

C20H26F3N3O — CID 170611671

IUPAC(2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one
SMILESCC(C)[C@H]1CC2CN(Cc3ccc(C(F)(F)F)cn3)C[C@H]3CCC(=O)N1[C@@H]23
InChIInChI=1S/C20H26F3N3O/c1-12(2)17-7-14-10-25(9-13-3-6-18(27)26(17)19(13)14)11-16-5-4-15(8-24-16)20(21,22)23/h4-5,8,12-14,17,19H,3,6-7,9-11H2,1-2H3/t13-,14?,17-,19-/m1/s1
InChIKeyVWUGCDWRJMAFQI-UPFHGQHHSA-N
MW381.44 g/mol
LogP3.57
Rot. Bonds3

About (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one

(2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one (PubChem CID 170611671) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one.

Molecular Properties

Compound Name(2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one
PubChem CID170611671
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name(2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one
SMILESCC(C)[C@H]1CC2CN(Cc3ccc(C(F)(F)F)cn3)C[C@H]3CCC(=O)N1[C@@H]23
InChIInChI=1S/C20H26F3N3O/c1-12(2)17-7-14-10-25(9-13-3-6-18(27)26(17)19(13)14)11-16-5-4-15(8-24-16)20(21,22)23/h4-5,8,12-14,17,19H,3,6-7,9-11H2,1-2H3/t13-,14?,17-,19-/m1/s1
InChIKeyVWUGCDWRJMAFQI-UPFHGQHHSA-N
XLogP3.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one?
The IUPAC name of (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one (CID 170611671) is (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one.
What is the SMILES notation for (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one?
The canonical SMILES for (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one is CC(C)[C@H]1CC2CN(Cc3ccc(C(F)(F)F)cn3)C[C@H]3CCC(=O)N1[C@@H]23.
What is the InChIKey of (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one?
The InChIKey is VWUGCDWRJMAFQI-UPFHGQHHSA-N. The full InChI is InChI=1S/C20H26F3N3O/c1-12(2)17-7-14-10-25(9-13-3-6-18(27)26(17)19(13)14)11-16-5-4-15(8-24-16)20(21,22)23/h4-5,8,12-14,17,19H,3,6-7,9-11H2,1-2H3/t13-,14?,17-,19-/m1/s1.
What are the key properties of (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one?
(2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one has a molecular weight of 381.44 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R,12R)-2-propan-2-yl-6-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-1,6-diazatricyclo[6.3.1.04,12]dodecan-11-one is sourced from PubChem (CID 170611671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).