N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide

C27H33N3O3 — CID 123559820

IUPACN-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(OC2CCC(Cc3ccnc(OCC4CC4C#N)c3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(30-19(2)31)22-5-9-26(10-6-22)33-25-7-3-20(4-8-25)13-21-11-12-29-27(14-21)32-17-24-15-23(24)16-28/h5-6,9-12,14,18,20,23-25H,3-4,7-8,13,15,17H2,1-2H3,(H,30,31)
InChIKeyUIXLGLQAPWIOAW-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.00
Rot. Bonds9

About N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide

N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide (PubChem CID 123559820) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide
PubChem CID123559820
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(OC2CCC(Cc3ccnc(OCC4CC4C#N)c3)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-18(30-19(2)31)22-5-9-26(10-6-22)33-25-7-3-20(4-8-25)13-21-11-12-29-27(14-21)32-17-24-15-23(24)16-28/h5-6,9-12,14,18,20,23-25H,3-4,7-8,13,15,17H2,1-2H3,(H,30,31)
InChIKeyUIXLGLQAPWIOAW-UHFFFAOYSA-N
XLogP5.00
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide (CID 123559820) is N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(OC2CCC(Cc3ccnc(OCC4CC4C#N)c3)CC2)cc1.
What is the InChIKey of N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide?
The InChIKey is UIXLGLQAPWIOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18(30-19(2)31)22-5-9-26(10-6-22)33-25-7-3-20(4-8-25)13-21-11-12-29-27(14-21)32-17-24-15-23(24)16-28/h5-6,9-12,14,18,20,23-25H,3-4,7-8,13,15,17H2,1-2H3,(H,30,31).
What are the key properties of N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide?
N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[4-[[2-[(2-cyanocyclopropyl)methoxy]-4-pyridinyl]methyl]cyclohexyl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 123559820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).