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

C35H46F3N7O3 — CID 162681709

IUPACtert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(Cc3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1
InChIInChI=1S/C35H46F3N7O3/c1-34(2,3)48-33(47)45-18-16-43(17-19-45)23-25-8-12-42(13-9-25)24-26-4-7-31(40-22-26)41-32(46)27-10-14-44(15-11-27)29-6-5-28(21-39)30(20-29)35(36,37)38/h4-7,20,22,25,27H,8-19,23-24H2,1-3H3,(H,40,41,46)
InChIKeySMVQFZLMEPCLSY-UHFFFAOYSA-N
MW669.79 g/mol
LogP5.59
Rot. Bonds7

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

tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 162681709) has the molecular formula C35H46F3N7O3 and a molecular weight of 669.79 g/mol. Its IUPAC name is tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID162681709
Molecular FormulaC35H46F3N7O3
Molecular Weight669.79 g/mol
Exact Mass669.36
IUPAC Nametert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(Cc3ccc(NC(=O)C4CCN(c5ccc(C#N)c(C(F)(F)F)c5)CC4)nc3)CC2)CC1
InChIInChI=1S/C35H46F3N7O3/c1-34(2,3)48-33(47)45-18-16-43(17-19-45)23-25-8-12-42(13-9-25)24-26-4-7-31(40-22-26)41-32(46)27-10-14-44(15-11-27)29-6-5-28(21-39)30(20-29)35(36,37)38/h4-7,20,22,25,27H,8-19,23-24H2,1-3H3,(H,40,41,46)
InChIKeySMVQFZLMEPCLSY-UHFFFAOYSA-N
XLogP5.59
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]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-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 162681709) is tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCN(Cc3ccc(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-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SMVQFZLMEPCLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F3N7O3/c1-34(2,3)48-33(47)45-18-16-43(17-19-45)23-25-8-12-42(13-9-25)24-26-4-7-31(40-22-26)41-32(46)27-10-14-44(15-11-27)29-6-5-28(21-39)30(20-29)35(36,37)38/h4-7,20,22,25,27H,8-19,23-24H2,1-3H3,(H,40,41,46).
What are the key properties of tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 669.79 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[[6-[[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162681709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).