benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C31H30F3N7O4 — CID 11444952

IUPACbenzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESNc1nccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(=O)OCc5ccccc5)CC4)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C31H30F3N7O4/c32-31(33,34)26-18-24(38-29(42)37-23-8-10-25(11-9-23)45-27-12-13-36-28(35)39-27)7-6-22(26)19-40-14-16-41(17-15-40)30(43)44-20-21-4-2-1-3-5-21/h1-13,18H,14-17,19-20H2,(H2,35,36,39)(H2,37,38,42)
InChIKeyFIERGCBNESODNK-UHFFFAOYSA-N
MW621.62 g/mol
LogP5.97
Rot. Bonds8

About benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 11444952) has the molecular formula C31H30F3N7O4 and a molecular weight of 621.62 g/mol. Its IUPAC name is benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID11444952
Molecular FormulaC31H30F3N7O4
Molecular Weight621.62 g/mol
Exact Mass621.23
IUPAC Namebenzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESNc1nccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(=O)OCc5ccccc5)CC4)c(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C31H30F3N7O4/c32-31(33,34)26-18-24(38-29(42)37-23-8-10-25(11-9-23)45-27-12-13-36-28(35)39-27)7-6-22(26)19-40-14-16-41(17-15-40)30(43)44-20-21-4-2-1-3-5-21/h1-13,18H,14-17,19-20H2,(H2,35,36,39)(H2,37,38,42)
InChIKeyFIERGCBNESODNK-UHFFFAOYSA-N
XLogP5.97
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.62
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 11444952) is benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Nc1nccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C(=O)OCc5ccccc5)CC4)c(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FIERGCBNESODNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O4/c32-31(33,34)26-18-24(38-29(42)37-23-8-10-25(11-9-23)45-27-12-13-36-28(35)39-27)7-6-22(26)19-40-14-16-41(17-15-40)30(43)44-20-21-4-2-1-3-5-21/h1-13,18H,14-17,19-20H2,(H2,35,36,39)(H2,37,38,42).
What are the key properties of benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 621.62 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-[[4-(2-aminopyrimidin-4-yl)oxyphenyl]carbamoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11444952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).