tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate

C27H39FN8O3 — CID 126567175

IUPACtert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCC(C(C(N)=O)N2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1
InChIInChI=1S/C27H39FN8O3/c1-27(2,3)39-26(38)30-10-13-34-11-8-20(9-12-34)23(24(29)37)35-14-16-36(17-15-35)25-32-22(18-31-33-25)19-4-6-21(28)7-5-19/h4-7,18,20,23H,8-17H2,1-3H3,(H2,29,37)(H,30,38)
InChIKeyVOSILDTYJQTSRZ-UHFFFAOYSA-N
MW542.66 g/mol
LogP1.89
Rot. Bonds8

About tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate (PubChem CID 126567175) has the molecular formula C27H39FN8O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate
PubChem CID126567175
Molecular FormulaC27H39FN8O3
Molecular Weight542.66 g/mol
Exact Mass542.31
IUPAC Nametert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1CCC(C(C(N)=O)N2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1
InChIInChI=1S/C27H39FN8O3/c1-27(2,3)39-26(38)30-10-13-34-11-8-20(9-12-34)23(24(29)37)35-14-16-36(17-15-35)25-32-22(18-31-33-25)19-4-6-21(28)7-5-19/h4-7,18,20,23H,8-17H2,1-3H3,(H2,29,37)(H,30,38)
InChIKeyVOSILDTYJQTSRZ-UHFFFAOYSA-N
XLogP1.89
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate with MolForge

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Related Compounds

Lorundrostat
CID 126567187
Lorundrostat Hydrobromide
CID 169490736
US10029993, Example 64
CID 92044488
US10029993, Example 135
CID 118473807
US10029993, Example 151
CID 118473808
US10029993, Example 160
CID 126567171
US10029993, Example 252
CID 126567186
US10029993, Example 55
CID 126567201
US10029993, Example 22
CID 126567205
US10029993, Example 141
CID 126567220
US10029993, Example 47
CID 126567239
US10029993, Example 26
CID 136215044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate (CID 126567175) is tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCC(C(C(N)=O)N2CCN(c3nncc(-c4ccc(F)cc4)n3)CC2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is VOSILDTYJQTSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN8O3/c1-27(2,3)39-26(38)30-10-13-34-11-8-20(9-12-34)23(24(29)37)35-14-16-36(17-15-35)25-32-22(18-31-33-25)19-4-6-21(28)7-5-19/h4-7,18,20,23H,8-17H2,1-3H3,(H2,29,37)(H,30,38).
What are the key properties of tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 542.66 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-amino-1-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 126567175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).