tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate

C23H30F3N3O3 — CID 71519385

IUPACtert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C23H30F3N3O3/c1-21(2,3)32-20(31)28-17-10-15-5-4-7-22(15,11-17)19(30)29-8-6-18-14(13-29)9-16(12-27-18)23(24,25)26/h9,12,15,17H,4-8,10-11,13H2,1-3H3,(H,28,31)/t15-,17-,22-/m1/s1
InChIKeyBKBRZCOSQKKMGU-ZDPZECHZSA-N
MW453.51 g/mol
LogP4.46
Rot. Bonds2

About tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate

tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate (PubChem CID 71519385) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate
PubChem CID71519385
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC Nametert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C23H30F3N3O3/c1-21(2,3)32-20(31)28-17-10-15-5-4-7-22(15,11-17)19(30)29-8-6-18-14(13-29)9-16(12-27-18)23(24,25)26/h9,12,15,17H,4-8,10-11,13H2,1-3H3,(H,28,31)/t15-,17-,22-/m1/s1
InChIKeyBKBRZCOSQKKMGU-ZDPZECHZSA-N
XLogP4.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate (CID 71519385) is tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate?
The InChIKey is BKBRZCOSQKKMGU-ZDPZECHZSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c1-21(2,3)32-20(31)28-17-10-15-5-4-7-22(15,11-17)19(30)29-8-6-18-14(13-29)9-16(12-27-18)23(24,25)26/h9,12,15,17H,4-8,10-11,13H2,1-3H3,(H,28,31)/t15-,17-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate?
tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate has a molecular weight of 453.51 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3aR,6aR)-6a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]carbamate is sourced from PubChem (CID 71519385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).