tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate

C20H26ClFN4O3 — CID 86708562

IUPACtert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCN(C3COC3)C(CF)C2)c1Cl
InChIInChI=1S/C20H26ClFN4O3/c1-20(2,3)29-19(27)24-16-6-13(9-23)7-17(18(16)21)25-4-5-26(14(8-22)10-25)15-11-28-12-15/h6-7,14-15H,4-5,8,10-12H2,1-3H3,(H,24,27)
InChIKeyONWWHKLOBQYCSI-UHFFFAOYSA-N
MW424.90 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate

tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (PubChem CID 86708562) has the molecular formula C20H26ClFN4O3 and a molecular weight of 424.90 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
PubChem CID86708562
Molecular FormulaC20H26ClFN4O3
Molecular Weight424.90 g/mol
Exact Mass424.17
IUPAC Nametert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCN(C3COC3)C(CF)C2)c1Cl
InChIInChI=1S/C20H26ClFN4O3/c1-20(2,3)29-19(27)24-16-6-13(9-23)7-17(18(16)21)25-4-5-26(14(8-22)10-25)15-11-28-12-15/h6-7,14-15H,4-5,8,10-12H2,1-3H3,(H,24,27)
InChIKeyONWWHKLOBQYCSI-UHFFFAOYSA-N
XLogP3.42
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]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-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (CID 86708562) is tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCN(C3COC3)C(CF)C2)c1Cl.
What is the InChIKey of tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The InChIKey is ONWWHKLOBQYCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O3/c1-20(2,3)29-19(27)24-16-6-13(9-23)7-17(18(16)21)25-4-5-26(14(8-22)10-25)15-11-28-12-15/h6-7,14-15H,4-5,8,10-12H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate has a molecular weight of 424.90 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-5-cyano-3-[3-(fluoromethyl)-4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 86708562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).