(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one

C22H28F3NO2 — CID 177058007

IUPAC(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one
SMILESCC(C)[C@H]1CC2C[C@H](OCc3ccc(C(F)(F)F)cc3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C22H28F3NO2/c1-13(2)19-11-16-10-18(9-15-5-8-20(27)26(19)21(15)16)28-12-14-3-6-17(7-4-14)22(23,24)25/h3-4,6-7,13,15-16,18-19,21H,5,8-12H2,1-2H3/t15-,16?,18-,19-,21?/m1/s1
InChIKeyMCMAKKNDGCEWFC-XDOFWCMCSA-N
MW395.47 g/mol
LogP5.04
Rot. Bonds4

About (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one

(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one (PubChem CID 177058007) has the molecular formula C22H28F3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one.

Molecular Properties

Compound Name(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one
PubChem CID177058007
Molecular FormulaC22H28F3NO2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one
SMILESCC(C)[C@H]1CC2C[C@H](OCc3ccc(C(F)(F)F)cc3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C22H28F3NO2/c1-13(2)19-11-16-10-18(9-15-5-8-20(27)26(19)21(15)16)28-12-14-3-6-17(7-4-14)22(23,24)25/h3-4,6-7,13,15-16,18-19,21H,5,8-12H2,1-2H3/t15-,16?,18-,19-,21?/m1/s1
InChIKeyMCMAKKNDGCEWFC-XDOFWCMCSA-N
XLogP5.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,7aR,9S,11aR)-9-[bis[4-(trifluoromethyl)phenyl]methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387510
(3S,7aR,9S,11aR)-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methoxy]-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387555
(3S,7aR,9R,11aR)-9-[bis[4-(trifluoromethyl)phenyl]methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387573
(3S,7aR,9R,11aR)-3-isopropyl-9-[[4-(trifluoromethyl)phenyl]methoxy]-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176387584
(3S,7aR,9S,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176513842
(3S,7aR,9R,11aR)-9-[bis(4-fluorophenyl)methoxy]-3-isopropyl-3,6,7,7a,8,9,10,11-octahydro-2H-oxazolo[2,3-j]quinolin-5-one
CID 176514046
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 89319984
2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-6-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one;fluorobenzene
CID 143583423
(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
CID 177058021
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-methyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 153130247
(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-methyl-1-(4-methylphenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 162583969
9-phenylmethoxy-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
CID 176387579

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
The IUPAC name of (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one (CID 177058007) is (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one.
What is the SMILES notation for (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
The canonical SMILES for (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one is CC(C)[C@H]1CC2C[C@H](OCc3ccc(C(F)(F)F)cc3)C[C@H]3CCC(=O)N1C23.
What is the InChIKey of (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
The InChIKey is MCMAKKNDGCEWFC-XDOFWCMCSA-N. The full InChI is InChI=1S/C22H28F3NO2/c1-13(2)19-11-16-10-18(9-15-5-8-20(27)26(19)21(15)16)28-12-14-3-6-17(7-4-14)22(23,24)25/h3-4,6-7,13,15-16,18-19,21H,5,8-12H2,1-2H3/t15-,16?,18-,19-,21?/m1/s1.
What are the key properties of (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one?
(2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one has a molecular weight of 395.47 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8R)-2-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methoxy]-1-azatricyclo[6.3.1.04,12]dodecan-11-one is sourced from PubChem (CID 177058007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).