N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide

C32H35FN4O5 — CID 3197213

IUPACN'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C32H35FN4O5/c33-23-14-12-22(13-15-23)31(32(40)35-24-7-2-1-3-8-24)37(25-16-17-26-27(21-25)42-20-19-41-26)30(39)11-6-10-29(38)36-28-9-4-5-18-34-28/h4-5,9,12-18,21,24,31H,1-3,6-8,10-11,19-20H2,(H,35,40)(H,34,36,38)
InChIKeyLXCKHXDZIRIXHB-UHFFFAOYSA-N
MW574.65 g/mol
LogP5.32
Rot. Bonds10

About N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide

N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide (PubChem CID 3197213) has the molecular formula C32H35FN4O5 and a molecular weight of 574.65 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
PubChem CID3197213
Molecular FormulaC32H35FN4O5
Molecular Weight574.65 g/mol
Exact Mass574.26
IUPAC NameN'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide
SMILESO=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1
InChIInChI=1S/C32H35FN4O5/c33-23-14-12-22(13-15-23)31(32(40)35-24-7-2-1-3-8-24)37(25-16-17-26-27(21-25)42-20-19-41-26)30(39)11-6-10-29(38)36-28-9-4-5-18-34-28/h4-5,9,12-18,21,24,31H,1-3,6-8,10-11,19-20H2,(H,35,40)(H,34,36,38)
InChIKeyLXCKHXDZIRIXHB-UHFFFAOYSA-N
XLogP5.32
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide (CID 3197213) is N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide is O=C(CCCC(=O)N(c1ccc2c(c1)OCCO2)C(C(=O)NC1CCCCC1)c1ccc(F)cc1)Nc1ccccn1.
What is the InChIKey of N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
The InChIKey is LXCKHXDZIRIXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5/c33-23-14-12-22(13-15-23)31(32(40)35-24-7-2-1-3-8-24)37(25-16-17-26-27(21-25)42-20-19-41-26)30(39)11-6-10-29(38)36-28-9-4-5-18-34-28/h4-5,9,12-18,21,24,31H,1-3,6-8,10-11,19-20H2,(H,35,40)(H,34,36,38).
What are the key properties of N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide?
N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide has a molecular weight of 574.65 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-2-ylpentanediamide is sourced from PubChem (CID 3197213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).