tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate

C24H25FN4O2 — CID 170357435

IUPACtert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(-c3ccc(C#N)c(F)c3)c2C#N)CC1
InChIInChI=1S/C24H25FN4O2/c1-24(2,3)31-23(30)28-18-9-11-29(12-10-18)22-6-4-5-19(20(22)15-27)16-7-8-17(14-26)21(25)13-16/h4-8,13,18H,9-12H2,1-3H3,(H,28,30)
InChIKeyBTIJKKMJQJVCJR-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate (PubChem CID 170357435) has the molecular formula C24H25FN4O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
PubChem CID170357435
Molecular FormulaC24H25FN4O2
Molecular Weight420.49 g/mol
Exact Mass420.20
IUPAC Nametert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cccc(-c3ccc(C#N)c(F)c3)c2C#N)CC1
InChIInChI=1S/C24H25FN4O2/c1-24(2,3)31-23(30)28-18-9-11-29(12-10-18)22-6-4-5-19(20(22)15-27)16-7-8-17(14-26)21(25)13-16/h4-8,13,18H,9-12H2,1-3H3,(H,28,30)
InChIKeyBTIJKKMJQJVCJR-UHFFFAOYSA-N
XLogP4.73
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate (CID 170357435) is tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cccc(-c3ccc(C#N)c(F)c3)c2C#N)CC1.
What is the InChIKey of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is BTIJKKMJQJVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2/c1-24(2,3)31-23(30)28-18-9-11-29(12-10-18)22-6-4-5-19(20(22)15-27)16-7-8-17(14-26)21(25)13-16/h4-8,13,18H,9-12H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 420.49 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170357435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).