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

C19H22F3NO6 — CID 124732529

IUPAC(1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-7-5-6-9(8-10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12-,13+,14-,16+/m1/s1
InChIKeyJPMRKXGFGGGORQ-SSZWKKLZSA-N
MW417.38 g/mol
LogP3.04
Rot. Bonds2

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

(1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (PubChem CID 124732529) has the molecular formula C19H22F3NO6 and a molecular weight of 417.38 g/mol. Its IUPAC name is (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
PubChem CID124732529
Molecular FormulaC19H22F3NO6
Molecular Weight417.38 g/mol
Exact Mass417.14
IUPAC Name(1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)O[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-7-5-6-9(8-10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12-,13+,14-,16+/m1/s1
InChIKeyJPMRKXGFGGGORQ-SSZWKKLZSA-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 (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(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,2S,6S,8S,9R)-N-(2-iodophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 92693577
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
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3,3-difluoro-N-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
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CID 99719670
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
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(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
1-(2,2,2-trifluoroacetyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
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CID 53270434
N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide;hydrochloride
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3-methyl-2,6-dioxo-3-phenyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The IUPAC name of (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide (CID 124732529) is (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide.
What is the SMILES notation for (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The canonical SMILES for (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)O[C@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
The InChIKey is JPMRKXGFGGGORQ-SSZWKKLZSA-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)23-10-7-5-6-9(8-10)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 (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide?
(1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(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 (1R,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide is sourced from PubChem (CID 124732529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).