benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate

C25H26F2N6O3 — CID 67342582

IUPACbenzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
SMILESCC(=O)N1CCC(n2c(C(F)(F)CNC(=O)OCc3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C25H26F2N6O3/c1-16(34)32-11-8-18(9-12-32)33-21-19-7-10-28-22(19)29-13-20(21)31-23(33)25(26,27)15-30-24(35)36-14-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H,28,29)(H,30,35)
InChIKeyHLALKQLOMKRMRA-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.11
Rot. Bonds6

About benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate

benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate (PubChem CID 67342582) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
PubChem CID67342582
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Namebenzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
SMILESCC(=O)N1CCC(n2c(C(F)(F)CNC(=O)OCc3ccccc3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C25H26F2N6O3/c1-16(34)32-11-8-18(9-12-32)33-21-19-7-10-28-22(19)29-13-20(21)31-23(33)25(26,27)15-30-24(35)36-14-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H,28,29)(H,30,35)
InChIKeyHLALKQLOMKRMRA-UHFFFAOYSA-N
XLogP4.11
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate (CID 67342582) is benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate is CC(=O)N1CCC(n2c(C(F)(F)CNC(=O)OCc3ccccc3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
The InChIKey is HLALKQLOMKRMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-16(34)32-11-8-18(9-12-32)33-21-19-7-10-28-22(19)29-13-20(21)31-23(33)25(26,27)15-30-24(35)36-14-17-5-3-2-4-6-17/h2-7,10,13,18H,8-9,11-12,14-15H2,1H3,(H,28,29)(H,30,35).
What are the key properties of benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate has a molecular weight of 496.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate is sourced from PubChem (CID 67342582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).