tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate

C27H28F3N3O2 — CID 89311396

IUPACtert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate
SMILESC=C(NCCNC(=O)OC(C)(C)C)c1ccc(C(c2ccc(F)cc2)c2cc(F)ccc2F)cn1
InChIInChI=1S/C27H28F3N3O2/c1-17(31-13-14-32-26(34)35-27(2,3)4)24-12-7-19(16-33-24)25(18-5-8-20(28)9-6-18)22-15-21(29)10-11-23(22)30/h5-12,15-16,25,31H,1,13-14H2,2-4H3,(H,32,34)
InChIKeyYAPXHGXWSWCPMX-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.76
Rot. Bonds8

About tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate

tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate (PubChem CID 89311396) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate
PubChem CID89311396
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Nametert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate
SMILESC=C(NCCNC(=O)OC(C)(C)C)c1ccc(C(c2ccc(F)cc2)c2cc(F)ccc2F)cn1
InChIInChI=1S/C27H28F3N3O2/c1-17(31-13-14-32-26(34)35-27(2,3)4)24-12-7-19(16-33-24)25(18-5-8-20(28)9-6-18)22-15-21(29)10-11-23(22)30/h5-12,15-16,25,31H,1,13-14H2,2-4H3,(H,32,34)
InChIKeyYAPXHGXWSWCPMX-UHFFFAOYSA-N
XLogP5.76
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate (CID 89311396) is tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate is C=C(NCCNC(=O)OC(C)(C)C)c1ccc(C(c2ccc(F)cc2)c2cc(F)ccc2F)cn1.
What is the InChIKey of tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate?
The InChIKey is YAPXHGXWSWCPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-17(31-13-14-32-26(34)35-27(2,3)4)24-12-7-19(16-33-24)25(18-5-8-20(28)9-6-18)22-15-21(29)10-11-23(22)30/h5-12,15-16,25,31H,1,13-14H2,2-4H3,(H,32,34).
What are the key properties of tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate?
tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate has a molecular weight of 483.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[5-[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]-2-pyridinyl]ethenylamino]ethyl]carbamate is sourced from PubChem (CID 89311396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).