tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

C24H23ClF2N2O2 — CID 71185386

IUPACtert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF2N2O2/c1-24(2,3)31-23(30)29-14-21(16-11-18(26)13-19(27)12-16)22-20(5-4-10-28-22)15-6-8-17(25)9-7-15/h4-13,21H,14H2,1-3H3,(H,29,30)
InChIKeyUPGAOIXNAYQYCV-UHFFFAOYSA-N
MW444.91 g/mol
LogP6.34
Rot. Bonds5

About tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71185386) has the molecular formula C24H23ClF2N2O2 and a molecular weight of 444.91 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71185386
Molecular FormulaC24H23ClF2N2O2
Molecular Weight444.91 g/mol
Exact Mass444.14
IUPAC Nametert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF2N2O2/c1-24(2,3)31-23(30)29-14-21(16-11-18(26)13-19(27)12-16)22-20(5-4-10-28-22)15-6-8-17(25)9-7-15/h4-13,21H,14H2,1-3H3,(H,29,30)
InChIKeyUPGAOIXNAYQYCV-UHFFFAOYSA-N
XLogP6.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.91
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate (CID 71185386) is tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncccc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is UPGAOIXNAYQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2O2/c1-24(2,3)31-23(30)29-14-21(16-11-18(26)13-19(27)12-16)22-20(5-4-10-28-22)15-6-8-17(25)9-7-15/h4-13,21H,14H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 444.91 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(4-chlorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71185386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).