ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C37H35F3N2O5 — CID 164946890

IUPACethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C37H35F3N2O5/c1-4-46-36(45)42-20-28-17-30(42)19-32(28)23-5-7-24(8-6-23)33-18-27(35(44)47-21-34(43)41(2)3)16-26-15-25(11-14-31(26)33)22-9-12-29(13-10-22)37(38,39)40/h5-16,18,28,30,32H,4,17,19-21H2,1-3H3/t28-,30-,32-/m1/s1
InChIKeyXNOYVYCAPKAUIP-BHYWQNONSA-N
MW644.69 g/mol
LogP7.77
Rot. Bonds7

About ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164946890) has the molecular formula C37H35F3N2O5 and a molecular weight of 644.69 g/mol. Its IUPAC name is ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164946890
Molecular FormulaC37H35F3N2O5
Molecular Weight644.69 g/mol
Exact Mass644.25
IUPAC Nameethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1
InChIInChI=1S/C37H35F3N2O5/c1-4-46-36(45)42-20-28-17-30(42)19-32(28)23-5-7-24(8-6-23)33-18-27(35(44)47-21-34(43)41(2)3)16-26-15-25(11-14-31(26)33)22-9-12-29(13-10-22)37(38,39)40/h5-16,18,28,30,32H,4,17,19-21H2,1-3H3/t28-,30-,32-/m1/s1
InChIKeyXNOYVYCAPKAUIP-BHYWQNONSA-N
XLogP7.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164946890) is ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)N1C[C@H]2C[C@@H]1C[C@@H]2c1ccc(-c2cc(C(=O)OCC(=O)N(C)C)cc3cc(-c4ccc(C(F)(F)F)cc4)ccc23)cc1.
What is the InChIKey of ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XNOYVYCAPKAUIP-BHYWQNONSA-N. The full InChI is InChI=1S/C37H35F3N2O5/c1-4-46-36(45)42-20-28-17-30(42)19-32(28)23-5-7-24(8-6-23)33-18-27(35(44)47-21-34(43)41(2)3)16-26-15-25(11-14-31(26)33)22-9-12-29(13-10-22)37(38,39)40/h5-16,18,28,30,32H,4,17,19-21H2,1-3H3/t28-,30-,32-/m1/s1.
What are the key properties of ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 644.69 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,5S)-5-[4-[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-6-[4-(trifluoromethyl)phenyl]naphthalen-1-yl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164946890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).