N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C26H37F6NO2 — CID 130216525

IUPACN-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC(=O)CCCCCCCC1CCC(CNC(=O)C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C26H37F6NO2/c1-2-23(34)9-7-5-3-4-6-8-18-10-12-19(13-11-18)17-33-24(35)20-14-21(25(27,28)29)16-22(15-20)26(30,31)32/h14,16,18-19,22H,2-13,15,17H2,1H3,(H,33,35)
InChIKeyPRKHZJXXNWSOOV-UHFFFAOYSA-N
MW509.58 g/mol
LogP7.62
Rot. Bonds12

About N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 130216525) has the molecular formula C26H37F6NO2 and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID130216525
Molecular FormulaC26H37F6NO2
Molecular Weight509.58 g/mol
Exact Mass509.27
IUPAC NameN-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC(=O)CCCCCCCC1CCC(CNC(=O)C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1
InChIInChI=1S/C26H37F6NO2/c1-2-23(34)9-7-5-3-4-6-8-18-10-12-19(13-11-18)17-33-24(35)20-14-21(25(27,28)29)16-22(15-20)26(30,31)32/h14,16,18-19,22H,2-13,15,17H2,1H3,(H,33,35)
InChIKeyPRKHZJXXNWSOOV-UHFFFAOYSA-N
XLogP7.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 130216525) is N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CCC(=O)CCCCCCCC1CCC(CNC(=O)C2=CC(C(F)(F)F)=CC(C(F)(F)F)C2)CC1.
What is the InChIKey of N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is PRKHZJXXNWSOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F6NO2/c1-2-23(34)9-7-5-3-4-6-8-18-10-12-19(13-11-18)17-33-24(35)20-14-21(25(27,28)29)16-22(15-20)26(30,31)32/h14,16,18-19,22H,2-13,15,17H2,1H3,(H,33,35).
What are the key properties of N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(8-oxodecyl)cyclohexyl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 130216525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).