benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate

C36H37F2N5O6 — CID 70891930

IUPACbenzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(OC2=CC=NCC2NC(=O)C2CCC(CNC(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C36H37F2N5O6/c37-27-12-8-23(9-13-27)18-33(44)43-35(46)41-28-14-15-31(29(38)19-28)49-32-16-17-39-21-30(32)42-34(45)26-10-6-24(7-11-26)20-40-36(47)48-22-25-4-2-1-3-5-25/h1-5,8-9,12-17,19,24,26,30H,6-7,10-11,18,20-22H2,(H,40,47)(H,42,45)(H2,41,43,44,46)
InChIKeyPZZZXBLQXJUATI-UHFFFAOYSA-N
MW673.72 g/mol
LogP5.42
Rot. Bonds11

About benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate

benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 70891930) has the molecular formula C36H37F2N5O6 and a molecular weight of 673.72 g/mol. Its IUPAC name is benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID70891930
Molecular FormulaC36H37F2N5O6
Molecular Weight673.72 g/mol
Exact Mass673.27
IUPAC Namebenzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESO=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(OC2=CC=NCC2NC(=O)C2CCC(CNC(=O)OCc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C36H37F2N5O6/c37-27-12-8-23(9-13-27)18-33(44)43-35(46)41-28-14-15-31(29(38)19-28)49-32-16-17-39-21-30(32)42-34(45)26-10-6-24(7-11-26)20-40-36(47)48-22-25-4-2-1-3-5-25/h1-5,8-9,12-17,19,24,26,30H,6-7,10-11,18,20-22H2,(H,40,47)(H,42,45)(H2,41,43,44,46)
InChIKeyPZZZXBLQXJUATI-UHFFFAOYSA-N
XLogP5.42
TPSA147.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 70891930) is benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate is O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(OC2=CC=NCC2NC(=O)C2CCC(CNC(=O)OCc3ccccc3)CC2)c(F)c1.
What is the InChIKey of benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is PZZZXBLQXJUATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O6/c37-27-12-8-23(9-13-27)18-33(44)43-35(46)41-28-14-15-31(29(38)19-28)49-32-16-17-39-21-30(32)42-34(45)26-10-6-24(7-11-26)20-40-36(47)48-22-25-4-2-1-3-5-25/h1-5,8-9,12-17,19,24,26,30H,6-7,10-11,18,20-22H2,(H,40,47)(H,42,45)(H2,41,43,44,46).
What are the key properties of benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate?
benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 673.72 g/mol, XLogP of 5.42, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 70891930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).