N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide

C20H27Cl3N2O2 — CID 26917573

IUPACN-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](OC[C@H]2CCCN3CCCC[C@@H]23)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C20H27Cl3N2O2/c1-14-6-4-7-15(12-14)18(26)24-19(20(21,22)23)27-13-16-8-5-11-25-10-3-2-9-17(16)25/h4,6-7,12,16-17,19H,2-3,5,8-11,13H2,1H3,(H,24,26)/t16-,17+,19-/m1/s1
InChIKeyCLNSIKDNQYFEGP-ZIFCJYIRSA-N
MW433.81 g/mol
LogP4.70
Rot. Bonds5

About N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide

N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide (PubChem CID 26917573) has the molecular formula C20H27Cl3N2O2 and a molecular weight of 433.81 g/mol. Its IUPAC name is N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide
PubChem CID26917573
Molecular FormulaC20H27Cl3N2O2
Molecular Weight433.81 g/mol
Exact Mass432.11
IUPAC NameN-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](OC[C@H]2CCCN3CCCC[C@@H]23)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C20H27Cl3N2O2/c1-14-6-4-7-15(12-14)18(26)24-19(20(21,22)23)27-13-16-8-5-11-25-10-3-2-9-17(16)25/h4,6-7,12,16-17,19H,2-3,5,8-11,13H2,1H3,(H,24,26)/t16-,17+,19-/m1/s1
InChIKeyCLNSIKDNQYFEGP-ZIFCJYIRSA-N
XLogP4.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide (CID 26917573) is N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](OC[C@H]2CCCN3CCCC[C@@H]23)C(Cl)(Cl)Cl)c1.
What is the InChIKey of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide?
The InChIKey is CLNSIKDNQYFEGP-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H27Cl3N2O2/c1-14-6-4-7-15(12-14)18(26)24-19(20(21,22)23)27-13-16-8-5-11-25-10-3-2-9-17(16)25/h4,6-7,12,16-17,19H,2-3,5,8-11,13H2,1H3,(H,24,26)/t16-,17+,19-/m1/s1.
What are the key properties of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide?
N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide has a molecular weight of 433.81 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide is sourced from PubChem (CID 26917573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).