tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate

C35H46F3N7O4 — CID 162681795

IUPACtert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN2CCN(c3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1
InChIInChI=1S/C35H46F3N7O4/c1-34(2,3)49-33(47)45-14-10-29(11-15-45)48-21-20-42-16-18-44(19-17-42)28-6-7-31(40-24-28)41-32(46)25-8-12-43(13-9-25)27-5-4-26(23-39)30(22-27)35(36,37)38/h4-7,22,24-25,29H,8-21H2,1-3H3,(H,40,41,46)
InChIKeyYKZXVLVBCURKNH-UHFFFAOYSA-N
MW685.79 g/mol
LogP5.37
Rot. Bonds8

About tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate (PubChem CID 162681795) has the molecular formula C35H46F3N7O4 and a molecular weight of 685.79 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate
PubChem CID162681795
Molecular FormulaC35H46F3N7O4
Molecular Weight685.79 g/mol
Exact Mass685.36
IUPAC Nametert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCCN2CCN(c3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1
InChIInChI=1S/C35H46F3N7O4/c1-34(2,3)49-33(47)45-14-10-29(11-15-45)48-21-20-42-16-18-44(19-17-42)28-6-7-31(40-24-28)41-32(46)25-8-12-43(13-9-25)27-5-4-26(23-39)30(22-27)35(36,37)38/h4-7,22,24-25,29H,8-21H2,1-3H3,(H,40,41,46)
InChIKeyYKZXVLVBCURKNH-UHFFFAOYSA-N
XLogP5.37
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate (CID 162681795) is tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCCN2CCN(c3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate?
The InChIKey is YKZXVLVBCURKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3N7O4/c1-34(2,3)49-33(47)45-14-10-29(11-15-45)48-21-20-42-16-18-44(19-17-42)28-6-7-31(40-24-28)41-32(46)25-8-12-43(13-9-25)27-5-4-26(23-39)30(22-27)35(36,37)38/h4-7,22,24-25,29H,8-21H2,1-3H3,(H,40,41,46).
What are the key properties of tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate has a molecular weight of 685.79 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 162681795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).