benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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

C35H33F2N7O4S — CID 67345484

IUPACbenzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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
SMILESO=C(NCC(F)(F)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1
InChIInChI=1S/C35H33F2N7O4S/c36-35(37,23-40-34(45)48-22-24-8-3-1-4-9-24)33-41-29-30(44(33)26-14-18-43(19-15-26)21-25-10-7-16-38-20-25)28-13-17-39-31(28)42-32(29)49(46,47)27-11-5-2-6-12-27/h1-13,16-17,20,26H,14-15,18-19,21-23H2,(H,39,42)(H,40,45)
InChIKeyJVOXMVBOVNOHCJ-UHFFFAOYSA-N
MW685.76 g/mol
LogP6.00
Rot. Bonds10

About benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 67345484) has the molecular formula C35H33F2N7O4S and a molecular weight of 685.76 g/mol. Its IUPAC name is benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 CID67345484
Molecular FormulaC35H33F2N7O4S
Molecular Weight685.76 g/mol
Exact Mass685.23
IUPAC Namebenzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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
SMILESO=C(NCC(F)(F)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1
InChIInChI=1S/C35H33F2N7O4S/c36-35(37,23-40-34(45)48-22-24-8-3-1-4-9-24)33-41-29-30(44(33)26-14-18-43(19-15-26)21-25-10-7-16-38-20-25)28-13-17-39-31(28)42-32(29)49(46,47)27-11-5-2-6-12-27/h1-13,16-17,20,26H,14-15,18-19,21-23H2,(H,39,42)(H,40,45)
InChIKeyJVOXMVBOVNOHCJ-UHFFFAOYSA-N
XLogP6.00
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 67345484) is benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 O=C(NCC(F)(F)c1nc2c(S(=O)(=O)c3ccccc3)nc3[nH]ccc3c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 JVOXMVBOVNOHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N7O4S/c36-35(37,23-40-34(45)48-22-24-8-3-1-4-9-24)33-41-29-30(44(33)26-14-18-43(19-15-26)21-25-10-7-16-38-20-25)28-13-17-39-31(28)42-32(29)49(46,47)27-11-5-2-6-12-27/h1-13,16-17,20,26H,14-15,18-19,21-23H2,(H,39,42)(H,40,45).
What are the key properties of benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 685.76 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[7-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-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 67345484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).