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

C35H38F3N7O4 — CID 58588469

IUPACtert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]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)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C35H38F3N7O4/c1-23-7-8-24(18-30(23)43-31-28(6-5-10-40-31)29-9-11-39-22-41-29)32(46)42-26-19-25(35(36,37)38)20-27(21-26)48-17-16-44-12-14-45(15-13-44)33(47)49-34(2,3)4/h5-11,18-22H,12-17H2,1-4H3,(H,40,43)(H,42,46)
InChIKeyGGDCTOGDLUNHBW-UHFFFAOYSA-N
MW677.73 g/mol
LogP6.79
Rot. Bonds9

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

tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 58588469) has the molecular formula C35H38F3N7O4 and a molecular weight of 677.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]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)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID58588469
Molecular FormulaC35H38F3N7O4
Molecular Weight677.73 g/mol
Exact Mass677.29
IUPAC Nametert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]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)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C35H38F3N7O4/c1-23-7-8-24(18-30(23)43-31-28(6-5-10-40-31)29-9-11-39-22-41-29)32(46)42-26-19-25(35(36,37)38)20-27(21-26)48-17-16-44-12-14-45(15-13-44)33(47)49-34(2,3)4/h5-11,18-22H,12-17H2,1-4H3,(H,40,43)(H,42,46)
InChIKeyGGDCTOGDLUNHBW-UHFFFAOYSA-N
XLogP6.79
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]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)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate (CID 58588469) is tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]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)amino]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)amino]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)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is GGDCTOGDLUNHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N7O4/c1-23-7-8-24(18-30(23)43-31-28(6-5-10-40-31)29-9-11-39-22-41-29)32(46)42-26-19-25(35(36,37)38)20-27(21-26)48-17-16-44-12-14-45(15-13-44)33(47)49-34(2,3)4/h5-11,18-22H,12-17H2,1-4H3,(H,40,43)(H,42,46).
What are the key properties of tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 677.73 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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)amino]benzoyl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58588469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).