pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

C27H30FN5O3 — CID 156781172

IUPACpyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCF)CC2)cc1)OCc1cccnc1
InChIInChI=1S/C27H30FN5O3/c28-11-13-32-14-16-33(17-15-32)25-6-2-1-5-24(25)26(34)31-23-9-7-21(8-10-23)19-30-27(35)36-20-22-4-3-12-29-18-22/h1-10,12,18H,11,13-17,19-20H2,(H,30,35)(H,31,34)
InChIKeyYLGCHBUJABEZPI-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.85
Rot. Bonds9

About pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (PubChem CID 156781172) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
PubChem CID156781172
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCF)CC2)cc1)OCc1cccnc1
InChIInChI=1S/C27H30FN5O3/c28-11-13-32-14-16-33(17-15-32)25-6-2-1-5-24(25)26(34)31-23-9-7-21(8-10-23)19-30-27(35)36-20-22-4-3-12-29-18-22/h1-10,12,18H,11,13-17,19-20H2,(H,30,35)(H,31,34)
InChIKeyYLGCHBUJABEZPI-UHFFFAOYSA-N
XLogP3.85
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate (CID 156781172) is pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is O=C(NCc1ccc(NC(=O)c2ccccc2N2CCN(CCF)CC2)cc1)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
The InChIKey is YLGCHBUJABEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c28-11-13-32-14-16-33(17-15-32)25-6-2-1-5-24(25)26(34)31-23-9-7-21(8-10-23)19-30-27(35)36-20-22-4-3-12-29-18-22/h1-10,12,18H,11,13-17,19-20H2,(H,30,35)(H,31,34).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate has a molecular weight of 491.57 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-[4-(2-fluoroethyl)piperazin-1-yl]benzoyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 156781172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).