tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

C36H48F3N7O3 — CID 162681736

IUPACtert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(CCc3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1
InChIInChI=1S/C36H48F3N7O3/c1-35(2,3)49-34(48)46-20-18-44(19-21-46)25-27-9-14-43(15-10-27)13-8-26-4-7-32(41-24-26)42-33(47)28-11-16-45(17-12-28)30-6-5-29(23-40)31(22-30)36(37,38)39/h4-7,22,24,27-28H,8-21,25H2,1-3H3,(H,41,42,47)
InChIKeyWQCVUWYIZCJIIW-UHFFFAOYSA-N
MW683.82 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 162681736) has the molecular formula C36H48F3N7O3 and a molecular weight of 683.82 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID162681736
Molecular FormulaC36H48F3N7O3
Molecular Weight683.82 g/mol
Exact Mass683.38
IUPAC Nametert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(CCc3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1
InChIInChI=1S/C36H48F3N7O3/c1-35(2,3)49-34(48)46-20-18-44(19-21-46)25-27-9-14-43(15-10-27)13-8-26-4-7-32(41-24-26)42-33(47)28-11-16-45(17-12-28)30-6-5-29(23-40)31(22-30)36(37,38)39/h4-7,22,24,27-28H,8-21,25H2,1-3H3,(H,41,42,47)
InChIKeyWQCVUWYIZCJIIW-UHFFFAOYSA-N
XLogP5.63
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.82
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 162681736) is tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(CCc3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is WQCVUWYIZCJIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F3N7O3/c1-35(2,3)49-34(48)46-20-18-44(19-21-46)25-27-9-14-43(15-10-27)13-8-26-4-7-32(41-24-26)42-33(47)28-11-16-45(17-12-28)30-6-5-29(23-40)31(22-30)36(37,38)39/h4-7,22,24,27-28H,8-21,25H2,1-3H3,(H,41,42,47).
What are the key properties of tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 683.82 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[2-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162681736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).