tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate

C36H39F3N6O4 — CID 58396953

IUPACtert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C36H39F3N6O4/c1-24-7-8-25(18-26(24)19-32-30(6-5-10-41-32)31-9-11-40-23-42-31)33(46)43-28-20-27(36(37,38)39)21-29(22-28)48-17-16-44-12-14-45(15-13-44)34(47)49-35(2,3)4/h5-11,18,20-23H,12-17,19H2,1-4H3,(H,43,46)
InChIKeyAUPYVTJGSGPZAI-UHFFFAOYSA-N
MW676.74 g/mol
LogP6.64
Rot. Bonds9

About tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 58396953) has the molecular formula C36H39F3N6O4 and a molecular weight of 676.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID58396953
Molecular FormulaC36H39F3N6O4
Molecular Weight676.74 g/mol
Exact Mass676.30
IUPAC Nametert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C36H39F3N6O4/c1-24-7-8-25(18-26(24)19-32-30(6-5-10-41-32)31-9-11-40-23-42-31)33(46)43-28-20-27(36(37,38)39)21-29(22-28)48-17-16-44-12-14-45(15-13-44)34(47)49-35(2,3)4/h5-11,18,20-23H,12-17,19H2,1-4H3,(H,43,46)
InChIKeyAUPYVTJGSGPZAI-UHFFFAOYSA-N
XLogP6.64
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 52
CID 23646931
2-(Methylamino)pyrimidine 53
CID 23646932
2-(Methylamino)pyrimidine 56
CID 23646934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate (CID 58396953) is tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate is Cc1ccc(C(=O)Nc2cc(OCCN3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is AUPYVTJGSGPZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O4/c1-24-7-8-25(18-26(24)19-32-30(6-5-10-41-32)31-9-11-40-23-42-31)33(46)43-28-20-27(36(37,38)39)21-29(22-28)48-17-16-44-12-14-45(15-13-44)34(47)49-35(2,3)4/h5-11,18,20-23H,12-17,19H2,1-4H3,(H,43,46).
What are the key properties of tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 676.74 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58396953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).