tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate

C39H43F3N4O3 — CID 139944106

IUPACtert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3ccccn3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C39H43F3N4O3/c1-38(2,3)49-37(48)46(35-10-5-4-6-11-35)26-29-14-18-31(19-15-29)30-16-12-28(13-17-30)25-45(27-34-9-7-8-24-43-34)36(47)44-33-22-20-32(21-23-33)39(40,41)42/h7-9,12-24,35H,4-6,10-11,25-27H2,1-3H3,(H,44,47)
InChIKeyJITWBIGPFHEXSB-UHFFFAOYSA-N
MW672.79 g/mol
LogP10.07
Rot. Bonds9

About tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139944106) has the molecular formula C39H43F3N4O3 and a molecular weight of 672.79 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139944106
Molecular FormulaC39H43F3N4O3
Molecular Weight672.79 g/mol
Exact Mass672.33
IUPAC Nametert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3ccccn3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C39H43F3N4O3/c1-38(2,3)49-37(48)46(35-10-5-4-6-11-35)26-29-14-18-31(19-15-29)30-16-12-28(13-17-30)25-45(27-34-9-7-8-24-43-34)36(47)44-33-22-20-32(21-23-33)39(40,41)42/h7-9,12-24,35H,4-6,10-11,25-27H2,1-3H3,(H,44,47)
InChIKeyJITWBIGPFHEXSB-UHFFFAOYSA-N
XLogP10.07
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.79
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139944106) is tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3ccccn3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1)C1CCCCC1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is JITWBIGPFHEXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F3N4O3/c1-38(2,3)49-37(48)46(35-10-5-4-6-11-35)26-29-14-18-31(19-15-29)30-16-12-28(13-17-30)25-45(27-34-9-7-8-24-43-34)36(47)44-33-22-20-32(21-23-33)39(40,41)42/h7-9,12-24,35H,4-6,10-11,25-27H2,1-3H3,(H,44,47).
What are the key properties of tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 672.79 g/mol, XLogP of 10.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[[4-[4-[[pyridin-2-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139944106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).