tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate

C39H38F3N5O3 — CID 139943974

IUPACtert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C39H38F3N5O3/c1-38(2,3)50-37(49)47(27-31-7-5-21-44-23-31)25-29-10-14-33(15-11-29)32-12-8-28(9-13-32)24-46(26-30-6-4-20-43-22-30)36(48)45-35-18-16-34(17-19-35)39(40,41)42/h4-23H,24-27H2,1-3H3,(H,45,48)
InChIKeyWBAQBPFLEVRKBP-UHFFFAOYSA-N
MW681.76 g/mol
LogP9.33
Rot. Bonds10

About tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139943974) has the molecular formula C39H38F3N5O3 and a molecular weight of 681.76 g/mol. Its IUPAC name is tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139943974
Molecular FormulaC39H38F3N5O3
Molecular Weight681.76 g/mol
Exact Mass681.29
IUPAC Nametert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1)Cc1cccnc1
InChIInChI=1S/C39H38F3N5O3/c1-38(2,3)50-37(49)47(27-31-7-5-21-44-23-31)25-29-10-14-33(15-11-29)32-12-8-28(9-13-32)24-46(26-30-6-4-20-43-22-30)36(48)45-35-18-16-34(17-19-35)39(40,41)42/h4-23H,24-27H2,1-3H3,(H,45,48)
InChIKeyWBAQBPFLEVRKBP-UHFFFAOYSA-N
XLogP9.33
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.76
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139943974) is tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(CN(Cc3cccnc3)C(=O)Nc3ccc(C(F)(F)F)cc3)cc2)cc1)Cc1cccnc1.
What is the InChIKey of tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is WBAQBPFLEVRKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N5O3/c1-38(2,3)50-37(49)47(27-31-7-5-21-44-23-31)25-29-10-14-33(15-11-29)32-12-8-28(9-13-32)24-46(26-30-6-4-20-43-22-30)36(48)45-35-18-16-34(17-19-35)39(40,41)42/h4-23H,24-27H2,1-3H3,(H,45,48).
What are the key properties of tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 681.76 g/mol, XLogP of 9.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(pyridin-3-ylmethyl)-N-[[4-[4-[[pyridin-3-ylmethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139943974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).