benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate

C28H28F4N2O2 — CID 122503203

IUPACbenzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate
SMILESC=C(c1cc(C(CCC)CCNC(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C28H28F4N2O2/c1-3-7-21(14-15-33-27(35)36-18-20-8-5-4-6-9-20)23-16-25(19(2)28(30,31)32)34-26(17-23)22-10-12-24(29)13-11-22/h4-6,8-13,16-17,21H,2-3,7,14-15,18H2,1H3,(H,33,35)
InChIKeyRGYOMPXAIZSWHU-UHFFFAOYSA-N
MW500.54 g/mol
LogP7.66
Rot. Bonds10

About benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate

benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate (PubChem CID 122503203) has the molecular formula C28H28F4N2O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate
PubChem CID122503203
Molecular FormulaC28H28F4N2O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Namebenzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate
SMILESC=C(c1cc(C(CCC)CCNC(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1)C(F)(F)F
InChIInChI=1S/C28H28F4N2O2/c1-3-7-21(14-15-33-27(35)36-18-20-8-5-4-6-9-20)23-16-25(19(2)28(30,31)32)34-26(17-23)22-10-12-24(29)13-11-22/h4-6,8-13,16-17,21H,2-3,7,14-15,18H2,1H3,(H,33,35)
InChIKeyRGYOMPXAIZSWHU-UHFFFAOYSA-N
XLogP7.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate?
The IUPAC name of benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate (CID 122503203) is benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate is C=C(c1cc(C(CCC)CCNC(=O)OCc2ccccc2)cc(-c2ccc(F)cc2)n1)C(F)(F)F.
What is the InChIKey of benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate?
The InChIKey is RGYOMPXAIZSWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N2O2/c1-3-7-21(14-15-33-27(35)36-18-20-8-5-4-6-9-20)23-16-25(19(2)28(30,31)32)34-26(17-23)22-10-12-24(29)13-11-22/h4-6,8-13,16-17,21H,2-3,7,14-15,18H2,1H3,(H,33,35).
What are the key properties of benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate?
benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate has a molecular weight of 500.54 g/mol, XLogP of 7.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-(4-fluorophenyl)-6-(3,3,3-trifluoroprop-1-en-2-yl)-4-pyridinyl]hexyl]carbamate is sourced from PubChem (CID 122503203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).