tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate

C27H32F3N3O4 — CID 59777834

IUPACtert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H32F3N3O4/c1-26(2,3)37-25(35)32-14-13-31-24(34)21-12-10-18-22(16-7-5-4-6-8-16)33-20-11-9-17(27(28,29)30)15-19(20)23(18)36-21/h4-9,11,15,18,21-23,33H,10,12-14H2,1-3H3,(H,31,34)(H,32,35)/t18-,21-,22-,23-/m0/s1
InChIKeyLFMSNZJDDZWLBY-QGQQZZQASA-N
MW519.56 g/mol
LogP5.35
Rot. Bonds5

About tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate (PubChem CID 59777834) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate
PubChem CID59777834
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Nametert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIInChI=1S/C27H32F3N3O4/c1-26(2,3)37-25(35)32-14-13-31-24(34)21-12-10-18-22(16-7-5-4-6-8-16)33-20-11-9-17(27(28,29)30)15-19(20)23(18)36-21/h4-9,11,15,18,21-23,33H,10,12-14H2,1-3H3,(H,31,34)(H,32,35)/t18-,21-,22-,23-/m0/s1
InChIKeyLFMSNZJDDZWLBY-QGQQZZQASA-N
XLogP5.35
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate (CID 59777834) is tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is LFMSNZJDDZWLBY-QGQQZZQASA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-26(2,3)37-25(35)32-14-13-31-24(34)21-12-10-18-22(16-7-5-4-6-8-16)33-20-11-9-17(27(28,29)30)15-19(20)23(18)36-21/h4-9,11,15,18,21-23,33H,10,12-14H2,1-3H3,(H,31,34)(H,32,35)/t18-,21-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 519.56 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 59777834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).