tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C34H35F3N6O5 — CID 67406757

IUPACtert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C34H35F3N6O5/c1-21(44)40-29-18-30(39-20-38-29)47-25-10-11-26-22(16-25)6-5-7-27(26)31(45)41-24-9-8-23(28(17-24)34(35,36)37)19-42-12-14-43(15-13-42)32(46)48-33(2,3)4/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,41,45)(H,38,39,40,44)
InChIKeyNSKRAWFVQCZFSU-UHFFFAOYSA-N
MW664.69 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 67406757) has the molecular formula C34H35F3N6O5 and a molecular weight of 664.69 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID67406757
Molecular FormulaC34H35F3N6O5
Molecular Weight664.69 g/mol
Exact Mass664.26
IUPAC Nametert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C34H35F3N6O5/c1-21(44)40-29-18-30(39-20-38-29)47-25-10-11-26-22(16-25)6-5-7-27(26)31(45)41-24-9-8-23(28(17-24)34(35,36)37)19-42-12-14-43(15-13-42)32(46)48-33(2,3)4/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,41,45)(H,38,39,40,44)
InChIKeyNSKRAWFVQCZFSU-UHFFFAOYSA-N
XLogP6.70
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.69
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 67406757) is tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NSKRAWFVQCZFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O5/c1-21(44)40-29-18-30(39-20-38-29)47-25-10-11-26-22(16-25)6-5-7-27(26)31(45)41-24-9-8-23(28(17-24)34(35,36)37)19-42-12-14-43(15-13-42)32(46)48-33(2,3)4/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,41,45)(H,38,39,40,44).
What are the key properties of tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 664.69 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[6-(6-acetamidopyrimidin-4-yl)oxynaphthalene-1-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67406757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).