tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C28H36ClFN4O4 — CID 67033260

IUPACtert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3cc(F)cc(NCC4CCOCC4)c3)c(Cl)cn2)C1
InChIInChI=1S/C28H36ClFN4O4/c1-28(2,3)38-27(36)34-8-4-5-19(17-34)26(35)33-25-14-23(24(29)16-32-25)20-11-21(30)13-22(12-20)31-15-18-6-9-37-10-7-18/h11-14,16,18-19,31H,4-10,15,17H2,1-3H3,(H,32,33,35)
InChIKeyKYQRCANJURAVAX-UHFFFAOYSA-N
MW547.07 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 67033260) has the molecular formula C28H36ClFN4O4 and a molecular weight of 547.07 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID67033260
Molecular FormulaC28H36ClFN4O4
Molecular Weight547.07 g/mol
Exact Mass546.24
IUPAC Nametert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3cc(F)cc(NCC4CCOCC4)c3)c(Cl)cn2)C1
InChIInChI=1S/C28H36ClFN4O4/c1-28(2,3)38-27(36)34-8-4-5-19(17-34)26(35)33-25-14-23(24(29)16-32-25)20-11-21(30)13-22(12-20)31-15-18-6-9-37-10-7-18/h11-14,16,18-19,31H,4-10,15,17H2,1-3H3,(H,32,33,35)
InChIKeyKYQRCANJURAVAX-UHFFFAOYSA-N
XLogP5.97
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.07
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate 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 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 67033260) is tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cc(-c3cc(F)cc(NCC4CCOCC4)c3)c(Cl)cn2)C1.
What is the InChIKey of tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is KYQRCANJURAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN4O4/c1-28(2,3)38-27(36)34-8-4-5-19(17-34)26(35)33-25-14-23(24(29)16-32-25)20-11-21(30)13-22(12-20)31-15-18-6-9-37-10-7-18/h11-14,16,18-19,31H,4-10,15,17H2,1-3H3,(H,32,33,35).
What are the key properties of tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 547.07 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-chloro-4-[3-fluoro-5-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 67033260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).