tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide

C23H28F3N3O5 — CID 158616904

IUPACtert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide
SMILESCC[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)[C@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1.O=C=O
InChIInChI=1S/C22H28F3N3O3.CO2/c1-5-13-6-7-17(27-20(30)31-21(2,3)4)18(13)19(29)28-9-8-16-14(12-28)10-15(11-26-16)22(23,24)25;2-1-3/h6-7,10-11,13,17-18H,5,8-9,12H2,1-4H3,(H,27,30);/t13-,17-,18+;/m1./s1
InChIKeyHXMUNZYUSGPHSH-FWYQVBNWSA-N
MW483.49 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide

tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide (PubChem CID 158616904) has the molecular formula C23H28F3N3O5 and a molecular weight of 483.49 g/mol. Its IUPAC name is tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide
PubChem CID158616904
Molecular FormulaC23H28F3N3O5
Molecular Weight483.49 g/mol
Exact Mass483.20
IUPAC Nametert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide
SMILESCC[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)[C@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1.O=C=O
InChIInChI=1S/C22H28F3N3O3.CO2/c1-5-13-6-7-17(27-20(30)31-21(2,3)4)18(13)19(29)28-9-8-16-14(12-28)10-15(11-26-16)22(23,24)25;2-1-3/h6-7,10-11,13,17-18H,5,8-9,12H2,1-4H3,(H,27,30);/t13-,17-,18+;/m1./s1
InChIKeyHXMUNZYUSGPHSH-FWYQVBNWSA-N
XLogP3.51
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide?
The IUPAC name of tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide (CID 158616904) is tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide.
What is the SMILES notation for tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide?
The canonical SMILES for tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide is CC[C@@H]1C=C[C@@H](NC(=O)OC(C)(C)C)[C@H]1C(=O)N1CCc2ncc(C(F)(F)F)cc2C1.O=C=O.
What is the InChIKey of tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide?
The InChIKey is HXMUNZYUSGPHSH-FWYQVBNWSA-N. The full InChI is InChI=1S/C22H28F3N3O3.CO2/c1-5-13-6-7-17(27-20(30)31-21(2,3)4)18(13)19(29)28-9-8-16-14(12-28)10-15(11-26-16)22(23,24)25;2-1-3/h6-7,10-11,13,17-18H,5,8-9,12H2,1-4H3,(H,27,30);/t13-,17-,18+;/m1./s1.
What are the key properties of tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide?
tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide has a molecular weight of 483.49 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,4R,5S)-4-ethyl-5-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopent-2-en-1-yl]carbamate;carbon dioxide is sourced from PubChem (CID 158616904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).