N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

C20H26F3NO3 — CID 110152954

IUPACN-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C20H26F3NO3/c1-26-11-10-19(25)24-16-12-18(27-17-5-3-2-4-15(16)17)13-6-8-14(9-7-13)20(21,22)23/h6-9,15-18H,2-5,10-12H2,1H3,(H,24,25)/t15-,16+,17+,18+/m0/s1
InChIKeyHAYPEEAKCMLYEV-BSDSXHPESA-N
MW385.43 g/mol
LogP4.25
Rot. Bonds5

About N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide

N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (PubChem CID 110152954) has the molecular formula C20H26F3NO3 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
PubChem CID110152954
Molecular FormulaC20H26F3NO3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC NameN-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide
SMILESCOCCC(=O)N[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)O[C@@H]2CCCC[C@@H]12
InChIInChI=1S/C20H26F3NO3/c1-26-11-10-19(25)24-16-12-18(27-17-5-3-2-4-15(16)17)13-6-8-14(9-7-13)20(21,22)23/h6-9,15-18H,2-5,10-12H2,1H3,(H,24,25)/t15-,16+,17+,18+/m0/s1
InChIKeyHAYPEEAKCMLYEV-BSDSXHPESA-N
XLogP4.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide (CID 110152954) is N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is COCCC(=O)N[C@@H]1C[C@H](c2ccc(C(F)(F)F)cc2)O[C@@H]2CCCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
The InChIKey is HAYPEEAKCMLYEV-BSDSXHPESA-N. The full InChI is InChI=1S/C20H26F3NO3/c1-26-11-10-19(25)24-16-12-18(27-17-5-3-2-4-15(16)17)13-6-8-14(9-7-13)20(21,22)23/h6-9,15-18H,2-5,10-12H2,1H3,(H,24,25)/t15-,16+,17+,18+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide?
N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide has a molecular weight of 385.43 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-[4-(trifluoromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-methoxypropanamide is sourced from PubChem (CID 110152954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).