benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate

C31H30F2N6O5S — CID 67325857

IUPACbenzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
SMILESCC(=O)N1CCC(c2cn(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(C(F)(F)CNC(=O)OCc5ccccc5)nc4c23)CC1
InChIInChI=1S/C31H30F2N6O5S/c1-20(40)38-14-12-22(13-15-38)24-17-39(45(42,43)23-10-6-3-7-11-23)28-26(24)27-25(16-34-28)36-29(37-27)31(32,33)19-35-30(41)44-18-21-8-4-2-5-9-21/h2-11,16-17,22H,12-15,18-19H2,1H3,(H,35,41)(H,36,37)
InChIKeyOOUQLCFGTRZIEJ-UHFFFAOYSA-N
MW636.68 g/mol
LogP4.89
Rot. Bonds8

About benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate

benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate (PubChem CID 67325857) has the molecular formula C31H30F2N6O5S and a molecular weight of 636.68 g/mol. Its IUPAC name is benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
PubChem CID67325857
Molecular FormulaC31H30F2N6O5S
Molecular Weight636.68 g/mol
Exact Mass636.20
IUPAC Namebenzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
SMILESCC(=O)N1CCC(c2cn(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(C(F)(F)CNC(=O)OCc5ccccc5)nc4c23)CC1
InChIInChI=1S/C31H30F2N6O5S/c1-20(40)38-14-12-22(13-15-38)24-17-39(45(42,43)23-10-6-3-7-11-23)28-26(24)27-25(16-34-28)36-29(37-27)31(32,33)19-35-30(41)44-18-21-8-4-2-5-9-21/h2-11,16-17,22H,12-15,18-19H2,1H3,(H,35,41)(H,36,37)
InChIKeyOOUQLCFGTRZIEJ-UHFFFAOYSA-N
XLogP4.89
TPSA139.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-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-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
The IUPAC name of benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate (CID 67325857) is benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
The canonical SMILES for benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate is CC(=O)N1CCC(c2cn(S(=O)(=O)c3ccccc3)c3ncc4[nH]c(C(F)(F)CNC(=O)OCc5ccccc5)nc4c23)CC1.
What is the InChIKey of benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
The InChIKey is OOUQLCFGTRZIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O5S/c1-20(40)38-14-12-22(13-15-38)24-17-39(45(42,43)23-10-6-3-7-11-23)28-26(24)27-25(16-34-28)36-29(37-27)31(32,33)19-35-30(41)44-18-21-8-4-2-5-9-21/h2-11,16-17,22H,12-15,18-19H2,1H3,(H,35,41)(H,36,37).
What are the key properties of benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate?
benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate has a molecular weight of 636.68 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate is sourced from PubChem (CID 67325857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).