(1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

C19H22F3NO6 — CID 7223116

IUPAC(1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccccc3C(F)(F)F)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-8-6-5-7-9(10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12+,13-,14+,16+/m1/s1
InChIKeyGSQCRPFGOPNVJK-AQRJEWBLSA-N
MW417.38 g/mol
LogP3.04
Rot. Bonds2

About (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide

(1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 7223116) has the molecular formula C19H22F3NO6 and a molecular weight of 417.38 g/mol. Its IUPAC name is (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID7223116
Molecular FormulaC19H22F3NO6
Molecular Weight417.38 g/mol
Exact Mass417.14
IUPAC Name(1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccccc3C(F)(F)F)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-8-6-5-7-9(10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12+,13-,14+,16+/m1/s1
InChIKeyGSQCRPFGOPNVJK-AQRJEWBLSA-N
XLogP3.04
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide with MolForge

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Related Compounds

(1S,2R,6R,8S,9R)-N-(2-hydroxyphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 11874612
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[2-(2-methylpropoxy)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124832984
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
N-[1-(2-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3523918
(1R,2R,6S,8S,9R)-N'-benzoyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbohydrazide
CID 124718329
N-(benzylideneamino)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3667540
(1S,2S,6R,8R,9S)-N-(4-acetylphenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 163072943
(1S,2R,6R,8S,9R)-N-(furan-2-ylmethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 46262244
(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124746173
2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64837457
(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-N-[3-(4-methylanilino)-3-oxopropyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 25287817
4,4,11,11-tetramethyl-N-[1-(3-methylanilino)-1-oxopropan-2-yl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3797463

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 7223116) is (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC1(C)O[C@@H]2O[C@@H](C(=O)Nc3ccccc3C(F)(F)F)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1.
What is the InChIKey of (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is GSQCRPFGOPNVJK-AQRJEWBLSA-N. The full InChI is InChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-8-6-5-7-9(10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12+,13-,14+,16+/m1/s1.
What are the key properties of (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide has a molecular weight of 417.38 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 7223116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).