N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide

C22H28FN3O2 — CID 171109057

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)C[C@@]2(C)NC(=O)Cn1ccnc1
InChIInChI=1S/C22H28FN3O2/c1-15-3-8-18-19(11-15)28-20(16-4-6-17(23)7-5-16)12-22(18,2)25-21(27)13-26-10-9-24-14-26/h4-7,9-10,14-15,18-20H,3,8,11-13H2,1-2H3,(H,25,27)/t15-,18-,19-,20-,22-/m1/s1
InChIKeyNCOISINIRQLCKR-YCSCGVHMSA-N
MW385.48 g/mol
LogP3.86
Rot. Bonds4

About N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide

N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide (PubChem CID 171109057) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
PubChem CID171109057
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)C[C@@]2(C)NC(=O)Cn1ccnc1
InChIInChI=1S/C22H28FN3O2/c1-15-3-8-18-19(11-15)28-20(16-4-6-17(23)7-5-16)12-22(18,2)25-21(27)13-26-10-9-24-14-26/h4-7,9-10,14-15,18-20H,3,8,11-13H2,1-2H3,(H,25,27)/t15-,18-,19-,20-,22-/m1/s1
InChIKeyNCOISINIRQLCKR-YCSCGVHMSA-N
XLogP3.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide (CID 171109057) is N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](c1ccc(F)cc1)C[C@@]2(C)NC(=O)Cn1ccnc1.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
The InChIKey is NCOISINIRQLCKR-YCSCGVHMSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-15-3-8-18-19(11-15)28-20(16-4-6-17(23)7-5-16)12-22(18,2)25-21(27)13-26-10-9-24-14-26/h4-7,9-10,14-15,18-20H,3,8,11-13H2,1-2H3,(H,25,27)/t15-,18-,19-,20-,22-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide?
N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide has a molecular weight of 385.48 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(4-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide is sourced from PubChem (CID 171109057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).