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

C34H34F3N5O5 — CID 58396368

IUPACtert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1Oc1ncccc1-c1ccncn1
InChIInChI=1S/C34H34F3N5O5/c1-21-7-8-22(16-29(21)46-31-27(6-5-12-39-31)28-9-13-38-20-40-28)30(43)41-24-17-23(34(35,36)37)18-26(19-24)45-25-10-14-42(15-11-25)32(44)47-33(2,3)4/h5-9,12-13,16-20,25H,10-11,14-15H2,1-4H3,(H,41,43)
InChIKeyFUCSXTPVGNWQDH-UHFFFAOYSA-N
MW649.67 g/mol
LogP7.69
Rot. Bonds7

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

tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 58396368) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID58396368
Molecular FormulaC34H34F3N5O5
Molecular Weight649.67 g/mol
Exact Mass649.25
IUPAC Nametert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1Oc1ncccc1-c1ccncn1
InChIInChI=1S/C34H34F3N5O5/c1-21-7-8-22(16-29(21)46-31-27(6-5-12-39-31)28-9-13-38-20-40-28)30(43)41-24-17-23(34(35,36)37)18-26(19-24)45-25-10-14-42(15-11-25)32(44)47-33(2,3)4/h5-9,12-13,16-20,25H,10-11,14-15H2,1-4H3,(H,41,43)
InChIKeyFUCSXTPVGNWQDH-UHFFFAOYSA-N
XLogP7.69
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 58396368) is tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is Cc1ccc(C(=O)Nc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1Oc1ncccc1-c1ccncn1.
What is the InChIKey of tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is FUCSXTPVGNWQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c1-21-7-8-22(16-29(21)46-31-27(6-5-12-39-31)28-9-13-38-20-40-28)30(43)41-24-17-23(34(35,36)37)18-26(19-24)45-25-10-14-42(15-11-25)32(44)47-33(2,3)4/h5-9,12-13,16-20,25H,10-11,14-15H2,1-4H3,(H,41,43).
What are the key properties of tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzoyl]amino]-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 58396368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).