N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

C20H26F3NO2 — CID 110142456

IUPACN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2cccc(C(F)(F)F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C20H26F3NO2/c1-12-7-8-16-17(9-12)26-18(11-19(16,3)24-13(2)25)14-5-4-6-15(10-14)20(21,22)23/h4-6,10,12,16-18H,7-9,11H2,1-3H3,(H,24,25)/t12-,16-,17-,18-,19-/m1/s1
InChIKeyRFWYZZSZNWJGEW-RRARJMIVSA-N
MW369.43 g/mol
LogP4.87
Rot. Bonds2

About N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide

N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110142456) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110142456
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2cccc(C(F)(F)F)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C20H26F3NO2/c1-12-7-8-16-17(9-12)26-18(11-19(16,3)24-13(2)25)14-5-4-6-15(10-14)20(21,22)23/h4-6,10,12,16-18H,7-9,11H2,1-3H3,(H,24,25)/t12-,16-,17-,18-,19-/m1/s1
InChIKeyRFWYZZSZNWJGEW-RRARJMIVSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110142456) is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is CC(=O)N[C@]1(C)C[C@H](c2cccc(C(F)(F)F)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is RFWYZZSZNWJGEW-RRARJMIVSA-N. The full InChI is InChI=1S/C20H26F3NO2/c1-12-7-8-16-17(9-12)26-18(11-19(16,3)24-13(2)25)14-5-4-6-15(10-14)20(21,22)23/h4-6,10,12,16-18H,7-9,11H2,1-3H3,(H,24,25)/t12-,16-,17-,18-,19-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 369.43 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110142456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).