benzyl N-[2-[10-(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 67345479

IUPACbenzyl N-[2-[10-(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)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1
InChIInChI=1S/C35H33F2N7O4S/c36-35(37,24-40-34(45)48-23-25-8-3-1-4-9-25)33-41-30-21-39-32-29(15-19-43(32)49(46,47)28-11-5-2-6-12-28)31(30)44(33)27-13-17-42(18-14-27)22-26-10-7-16-38-20-26/h1-12,15-16,19-21,27H,13-14,17-18,22-24H2,(H,40,45)
InChIKeyZVYZFGVAQKELAO-UHFFFAOYSA-N
MW685.76 g/mol
LogP5.87
Rot. Bonds10

About benzyl N-[2-[10-(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-[10-(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 67345479) has the molecular formula C35H33F2N7O4S and a molecular weight of 685.76 g/mol. Its IUPAC name is benzyl N-[2-[10-(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-[10-(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 CID67345479
Molecular FormulaC35H33F2N7O4S
Molecular Weight685.76 g/mol
Exact Mass685.23
IUPAC Namebenzyl N-[2-[10-(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)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1
InChIInChI=1S/C35H33F2N7O4S/c36-35(37,24-40-34(45)48-23-25-8-3-1-4-9-25)33-41-30-21-39-32-29(15-19-43(32)49(46,47)28-11-5-2-6-12-28)31(30)44(33)27-13-17-42(18-14-27)22-26-10-7-16-38-20-26/h1-12,15-16,19-21,27H,13-14,17-18,22-24H2,(H,40,45)
InChIKeyZVYZFGVAQKELAO-UHFFFAOYSA-N
XLogP5.87
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.76
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[10-(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-[10-(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-[10-(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 67345479) is benzyl N-[2-[10-(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-[10-(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-[10-(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)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2cccnc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[10-(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 ZVYZFGVAQKELAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N7O4S/c36-35(37,24-40-34(45)48-23-25-8-3-1-4-9-25)33-41-30-21-39-32-29(15-19-43(32)49(46,47)28-11-5-2-6-12-28)31(30)44(33)27-13-17-42(18-14-27)22-26-10-7-16-38-20-26/h1-12,15-16,19-21,27H,13-14,17-18,22-24H2,(H,40,45).
What are the key properties of benzyl N-[2-[10-(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-[10-(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 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[10-(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 67345479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).