tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate

C35H43F3N6O4 — CID 118155561

IUPACtert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1ccc(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)CC2)cc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C35H43F3N6O4/c1-23-5-7-25(19-29(23)26-8-10-31(40-21-26)47-35(36,37)38)32(45)41-27-11-15-43(16-12-27)22-24-6-9-30(39-20-24)44-17-13-28(14-18-44)42-33(46)48-34(2,3)4/h5-10,19-21,27-28H,11-18,22H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyDVHCTZAFKJZSSN-UHFFFAOYSA-N
MW668.76 g/mol
LogP6.24
Rot. Bonds8

About tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 118155561) has the molecular formula C35H43F3N6O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID118155561
Molecular FormulaC35H43F3N6O4
Molecular Weight668.76 g/mol
Exact Mass668.33
IUPAC Nametert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCc1ccc(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)CC2)cc1-c1ccc(OC(F)(F)F)nc1
InChIInChI=1S/C35H43F3N6O4/c1-23-5-7-25(19-29(23)26-8-10-31(40-21-26)47-35(36,37)38)32(45)41-27-11-15-43(16-12-27)22-24-6-9-30(39-20-24)44-17-13-28(14-18-44)42-33(46)48-34(2,3)4/h5-10,19-21,27-28H,11-18,22H2,1-4H3,(H,41,45)(H,42,46)
InChIKeyDVHCTZAFKJZSSN-UHFFFAOYSA-N
XLogP6.24
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 118155561) is tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate is Cc1ccc(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)CC2)cc1-c1ccc(OC(F)(F)F)nc1.
What is the InChIKey of tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is DVHCTZAFKJZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N6O4/c1-23-5-7-25(19-29(23)26-8-10-31(40-21-26)47-35(36,37)38)32(45)41-27-11-15-43(16-12-27)22-24-6-9-30(39-20-24)44-17-13-28(14-18-44)42-33(46)48-34(2,3)4/h5-10,19-21,27-28H,11-18,22H2,1-4H3,(H,41,45)(H,42,46).
What are the key properties of tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 668.76 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[[4-[[4-methyl-3-[6-(trifluoromethoxy)-3-pyridinyl]benzoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 118155561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).