N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide

C27H27F2NO2 — CID 54229619

IUPACN-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide
SMILESC=CC(C)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27F2NO2/c1-3-19(2)27(28,29)25(31)24(18-20-10-6-4-7-11-20)30-26(32)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h3-17,19,24-25,31H,1,18H2,2H3,(H,30,32)
InChIKeyQIHXYDMFYWMQLT-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.51
Rot. Bonds9

About N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide

N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide (PubChem CID 54229619) has the molecular formula C27H27F2NO2 and a molecular weight of 435.51 g/mol. Its IUPAC name is N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide.

Molecular Properties

Compound NameN-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide
PubChem CID54229619
Molecular FormulaC27H27F2NO2
Molecular Weight435.51 g/mol
Exact Mass435.20
IUPAC NameN-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide
SMILESC=CC(C)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27F2NO2/c1-3-19(2)27(28,29)25(31)24(18-20-10-6-4-7-11-20)30-26(32)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h3-17,19,24-25,31H,1,18H2,2H3,(H,30,32)
InChIKeyQIHXYDMFYWMQLT-UHFFFAOYSA-N
XLogP5.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide?
The IUPAC name of N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide (CID 54229619) is N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide.
What is the SMILES notation for N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide?
The canonical SMILES for N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide is C=CC(C)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide?
The InChIKey is QIHXYDMFYWMQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO2/c1-3-19(2)27(28,29)25(31)24(18-20-10-6-4-7-11-20)30-26(32)23-16-14-22(15-17-23)21-12-8-5-9-13-21/h3-17,19,24-25,31H,1,18H2,2H3,(H,30,32).
What are the key properties of N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide?
N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide has a molecular weight of 435.51 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-3-hydroxy-5-methyl-1-phenylhept-6-en-2-yl)-4-phenylbenzamide is sourced from PubChem (CID 54229619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).