N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide

C29H34FN3O2 — CID 123692455

IUPACN-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide
SMILESCC1=C(C(C(=O)NC2CCCCC2)N(C(=O)Cc2ccccn2)c2cccc(F)c2)C=CCC1C
InChIInChI=1S/C29H34FN3O2/c1-20-10-8-16-26(21(20)2)28(29(35)32-23-12-4-3-5-13-23)33(25-15-9-11-22(30)18-25)27(34)19-24-14-6-7-17-31-24/h6-9,11,14-18,20,23,28H,3-5,10,12-13,19H2,1-2H3,(H,32,35)
InChIKeyOPEJIDZTOMLNGB-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.53
Rot. Bonds7

About N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide

N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide (PubChem CID 123692455) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide
PubChem CID123692455
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC NameN-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide
SMILESCC1=C(C(C(=O)NC2CCCCC2)N(C(=O)Cc2ccccn2)c2cccc(F)c2)C=CCC1C
InChIInChI=1S/C29H34FN3O2/c1-20-10-8-16-26(21(20)2)28(29(35)32-23-12-4-3-5-13-23)33(25-15-9-11-22(30)18-25)27(34)19-24-14-6-7-17-31-24/h6-9,11,14-18,20,23,28H,3-5,10,12-13,19H2,1-2H3,(H,32,35)
InChIKeyOPEJIDZTOMLNGB-UHFFFAOYSA-N
XLogP5.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide?
The IUPAC name of N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide (CID 123692455) is N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide.
What is the SMILES notation for N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide?
The canonical SMILES for N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide is CC1=C(C(C(=O)NC2CCCCC2)N(C(=O)Cc2ccccn2)c2cccc(F)c2)C=CCC1C.
What is the InChIKey of N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide?
The InChIKey is OPEJIDZTOMLNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-20-10-8-16-26(21(20)2)28(29(35)32-23-12-4-3-5-13-23)33(25-15-9-11-22(30)18-25)27(34)19-24-14-6-7-17-31-24/h6-9,11,14-18,20,23,28H,3-5,10,12-13,19H2,1-2H3,(H,32,35).
What are the key properties of N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide?
N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide has a molecular weight of 475.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(2,3-dimethylcyclohexa-1,5-dien-1-yl)-2-(3-fluoro-N-(2-pyridin-2-ylacetyl)anilino)acetamide is sourced from PubChem (CID 123692455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).