benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate

C25H24F3N3O4 — CID 70922545

IUPACbenzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate
SMILESO=C(NCCNC1CCOc2c(Oc3ccc(C(F)(F)F)cn3)cccc21)OCc1ccccc1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)18-9-10-22(31-15-18)35-21-8-4-7-19-20(11-14-33-23(19)21)29-12-13-30-24(32)34-16-17-5-2-1-3-6-17/h1-10,15,20,29H,11-14,16H2,(H,30,32)
InChIKeyLYCOYNKNLAKITJ-UHFFFAOYSA-N
MW487.48 g/mol
LogP5.23
Rot. Bonds8

About benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate

benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate (PubChem CID 70922545) has the molecular formula C25H24F3N3O4 and a molecular weight of 487.48 g/mol. Its IUPAC name is benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate
PubChem CID70922545
Molecular FormulaC25H24F3N3O4
Molecular Weight487.48 g/mol
Exact Mass487.17
IUPAC Namebenzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate
SMILESO=C(NCCNC1CCOc2c(Oc3ccc(C(F)(F)F)cn3)cccc21)OCc1ccccc1
InChIInChI=1S/C25H24F3N3O4/c26-25(27,28)18-9-10-22(31-15-18)35-21-8-4-7-19-20(11-14-33-23(19)21)29-12-13-30-24(32)34-16-17-5-2-1-3-6-17/h1-10,15,20,29H,11-14,16H2,(H,30,32)
InChIKeyLYCOYNKNLAKITJ-UHFFFAOYSA-N
XLogP5.23
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate (CID 70922545) is benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate is O=C(NCCNC1CCOc2c(Oc3ccc(C(F)(F)F)cn3)cccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate?
The InChIKey is LYCOYNKNLAKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O4/c26-25(27,28)18-9-10-22(31-15-18)35-21-8-4-7-19-20(11-14-33-23(19)21)29-12-13-30-24(32)34-16-17-5-2-1-3-6-17/h1-10,15,20,29H,11-14,16H2,(H,30,32).
What are the key properties of benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate?
benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate has a molecular weight of 487.48 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 70922545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).