N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C27H32F3NO2 — CID 75067535

IUPACN-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C27H32F3NO2/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(33)31-23-17-21(27(28,29)30)12-14-24(23)32/h6,8-9,11-14,16-17,32H,7,10,15H2,1-5H3,(H,31,33)
InChIKeyWJGOWSPXLKOYLH-UHFFFAOYSA-N
MW459.55 g/mol
LogP7.88
Rot. Bonds6

About N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 75067535) has the molecular formula C27H32F3NO2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID75067535
Molecular FormulaC27H32F3NO2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC NameN-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C27H32F3NO2/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(33)31-23-17-21(27(28,29)30)12-14-24(23)32/h6,8-9,11-14,16-17,32H,7,10,15H2,1-5H3,(H,31,33)
InChIKeyWJGOWSPXLKOYLH-UHFFFAOYSA-N
XLogP7.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 75067535) is N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1cc(C(F)(F)F)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is WJGOWSPXLKOYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO2/c1-18(11-13-22-20(3)10-7-15-26(22,4)5)8-6-9-19(2)16-25(33)31-23-17-21(27(28,29)30)12-14-24(23)32/h6,8-9,11-14,16-17,32H,7,10,15H2,1-5H3,(H,31,33).
What are the key properties of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 459.55 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 75067535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).