tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate

C34H37F3N8O3 — CID 23145862

IUPACtert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC(NC(=O)OC(C)(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C34H37F3N8O3/c1-21-7-10-25(15-29(21)44-31-40-12-11-28(43-31)24-16-38-20-39-17-24)41-30(46)22-8-9-23(27(14-22)34(35,36)37)18-45-13-5-6-26(19-45)42-32(47)48-33(2,3)4/h7-12,14-17,20,26H,5-6,13,18-19H2,1-4H3,(H,41,46)(H,42,47)(H,40,43,44)
InChIKeyYZRFEHZEOOIONS-UHFFFAOYSA-N
MW662.72 g/mol
LogP6.75
Rot. Bonds8

About tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate (PubChem CID 23145862) has the molecular formula C34H37F3N8O3 and a molecular weight of 662.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate
PubChem CID23145862
Molecular FormulaC34H37F3N8O3
Molecular Weight662.72 g/mol
Exact Mass662.29
IUPAC Nametert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate
SMILESCc1ccc(NC(=O)c2ccc(CN3CCCC(NC(=O)OC(C)(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1
InChIInChI=1S/C34H37F3N8O3/c1-21-7-10-25(15-29(21)44-31-40-12-11-28(43-31)24-16-38-20-39-17-24)41-30(46)22-8-9-23(27(14-22)34(35,36)37)18-45-13-5-6-26(19-45)42-32(47)48-33(2,3)4/h7-12,14-17,20,26H,5-6,13,18-19H2,1-4H3,(H,41,46)(H,42,47)(H,40,43,44)
InChIKeyYZRFEHZEOOIONS-UHFFFAOYSA-N
XLogP6.75
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.72
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate (CID 23145862) is tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate is Cc1ccc(NC(=O)c2ccc(CN3CCCC(NC(=O)OC(C)(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.
What is the InChIKey of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate?
The InChIKey is YZRFEHZEOOIONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O3/c1-21-7-10-25(15-29(21)44-31-40-12-11-28(43-31)24-16-38-20-39-17-24)41-30(46)22-8-9-23(27(14-22)34(35,36)37)18-45-13-5-6-26(19-45)42-32(47)48-33(2,3)4/h7-12,14-17,20,26H,5-6,13,18-19H2,1-4H3,(H,41,46)(H,42,47)(H,40,43,44).
What are the key properties of tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate has a molecular weight of 662.72 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 23145862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).