tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate

C29H36F3N5O3 — CID 129266608

IUPACtert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC(=O)NC2CC(C(F)(F)F)CN(c3ccc(C#N)c4ncccc34)C2)CCCCC1
InChIInChI=1S/C29H36F3N5O3/c1-27(2,3)40-26(39)36-28(11-5-4-6-12-28)15-24(38)35-21-14-20(29(30,31)32)17-37(18-21)23-10-9-19(16-33)25-22(23)8-7-13-34-25/h7-10,13,20-21H,4-6,11-12,14-15,17-18H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyCPBFRVKQJFOJOJ-UHFFFAOYSA-N
MW559.63 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate

tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate (PubChem CID 129266608) has the molecular formula C29H36F3N5O3 and a molecular weight of 559.63 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate
PubChem CID129266608
Molecular FormulaC29H36F3N5O3
Molecular Weight559.63 g/mol
Exact Mass559.28
IUPAC Nametert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CC(=O)NC2CC(C(F)(F)F)CN(c3ccc(C#N)c4ncccc34)C2)CCCCC1
InChIInChI=1S/C29H36F3N5O3/c1-27(2,3)40-26(39)36-28(11-5-4-6-12-28)15-24(38)35-21-14-20(29(30,31)32)17-37(18-21)23-10-9-19(16-33)25-22(23)8-7-13-34-25/h7-10,13,20-21H,4-6,11-12,14-15,17-18H2,1-3H3,(H,35,38)(H,36,39)
InChIKeyCPBFRVKQJFOJOJ-UHFFFAOYSA-N
XLogP5.60
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate (CID 129266608) is tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1(CC(=O)NC2CC(C(F)(F)F)CN(c3ccc(C#N)c4ncccc34)C2)CCCCC1.
What is the InChIKey of tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate?
The InChIKey is CPBFRVKQJFOJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O3/c1-27(2,3)40-26(39)36-28(11-5-4-6-12-28)15-24(38)35-21-14-20(29(30,31)32)17-37(18-21)23-10-9-19(16-33)25-22(23)8-7-13-34-25/h7-10,13,20-21H,4-6,11-12,14-15,17-18H2,1-3H3,(H,35,38)(H,36,39).
What are the key properties of tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate?
tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate has a molecular weight of 559.63 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]amino]-2-oxoethyl]cyclohexyl]carbamate is sourced from PubChem (CID 129266608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).