tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H33F3N6O3 — CID 162681765

About tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 162681765) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 162681765
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)C3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)nc2)CC1
• InChI: InChI=1S/C28H33F3N6O3/c1-27(2,3)40-26(39)37-14-12-36(13-15-37)22-6-7-24(33-18-22)34-25(38)19-8-10-35(11-9-19)21-5-4-20(17-32)23(16-21)28(29,30)31/h4-7,16,18-19H,8-15H2,1-3H3,(H,33,34,38)
• InChIKey: HOTDKZLOTULJOY-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 162681765) is tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)C3CCN(c4ccc(C#N)c(C(F)(F)F)c4)CC3)nc2)CC1.

What is the InChIKey of tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is HOTDKZLOTULJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-27(2,3)40-26(39)37-14-12-36(13-15-37)22-6-7-24(33-18-22)34-25(38)19-8-10-35(11-9-19)21-5-4-20(17-32)23(16-21)28(29,30)31/h4-7,16,18-19H,8-15H2,1-3H3,(H,33,34,38).

What are the key properties of tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162681765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).