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

C31H30F2N6O5S — CID 67343718

IUPACbenzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C31H30F2N6O5S/c1-21(40)37-15-12-23(13-16-37)39-27-25-14-17-38(45(42,43)24-10-6-3-7-11-24)28(25)34-18-26(27)36-29(39)31(32,33)20-35-30(41)44-19-22-8-4-2-5-9-22/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3,(H,35,41)
InChIKeyQXTWTMJMVZAMEN-UHFFFAOYSA-N
MW636.68 g/mol
LogP4.82
Rot. Bonds8

About benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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)-10-(benzenesulfonyl)-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 67343718) has the molecular formula C31H30F2N6O5S and a molecular weight of 636.68 g/mol. Its IUPAC name is benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
PubChem CID67343718
Molecular FormulaC31H30F2N6O5S
Molecular Weight636.68 g/mol
Exact Mass636.20
IUPAC Namebenzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1
InChIInChI=1S/C31H30F2N6O5S/c1-21(40)37-15-12-23(13-16-37)39-27-25-14-17-38(45(42,43)24-10-6-3-7-11-24)28(25)34-18-26(27)36-29(39)31(32,33)20-35-30(41)44-19-22-8-4-2-5-9-22/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3,(H,35,41)
InChIKeyQXTWTMJMVZAMEN-UHFFFAOYSA-N
XLogP4.82
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.68
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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)-10-(benzenesulfonyl)-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)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate (CID 67343718) is benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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)-10-(benzenesulfonyl)-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)-10-(benzenesulfonyl)-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)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)CC1.
What is the InChIKey of benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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 QXTWTMJMVZAMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O5S/c1-21(40)37-15-12-23(13-16-37)39-27-25-14-17-38(45(42,43)24-10-6-3-7-11-24)28(25)34-18-26(27)36-29(39)31(32,33)20-35-30(41)44-19-22-8-4-2-5-9-22/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3,(H,35,41).
What are the key properties of benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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)-10-(benzenesulfonyl)-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 636.68 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-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 67343718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).