1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid

C31H35F2NO2 — CID 90659696

IUPAC1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(CC(CCCCc2ccc(CN3CC(C(=O)O)C3)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C31H35F2NO2/c1-21-7-8-25(13-22(21)2)14-26(27-15-29(32)17-30(33)16-27)6-4-3-5-23-9-11-24(12-10-23)18-34-19-28(20-34)31(35)36/h7-13,15-17,26,28H,3-6,14,18-20H2,1-2H3,(H,35,36)
InChIKeyAULZFAHSZSHALF-UHFFFAOYSA-N
MW491.62 g/mol
LogP6.84
Rot. Bonds11

About 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 90659696) has the molecular formula C31H35F2NO2 and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID90659696
Molecular FormulaC31H35F2NO2
Molecular Weight491.62 g/mol
Exact Mass491.26
IUPAC Name1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1ccc(CC(CCCCc2ccc(CN3CC(C(=O)O)C3)cc2)c2cc(F)cc(F)c2)cc1C
InChIInChI=1S/C31H35F2NO2/c1-21-7-8-25(13-22(21)2)14-26(27-15-29(32)17-30(33)16-27)6-4-3-5-23-9-11-24(12-10-23)18-34-19-28(20-34)31(35)36/h7-13,15-17,26,28H,3-6,14,18-20H2,1-2H3,(H,35,36)
InChIKeyAULZFAHSZSHALF-UHFFFAOYSA-N
XLogP6.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 56.84
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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Related Compounds

5-[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]pentanoic acid
CID 157410806
4-[(5S)-5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]benzaldehyde
CID 125464909
1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 118142620
1-[(8S)-8-(3-chlorophenyl)-9-(3,4-dimethylphenyl)nonyl]azetidine-3-carboxylic acid
CID 125489500
3-[[(8S)-8-(3,5-difluorophenyl)-9-(3,4-dimethylphenyl)nonyl]amino]propanoic acid
CID 125469233
1-[[4-[[[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 76517975
1-[1-[(3,4-dimethylphenyl)methyl]azetidin-3-yl]propan-1-one
CID 176929990
1-[[4-[5-[2-(3,4-dimethylphenyl)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 67962366
1-[(4-prop-1-en-2-ylphenyl)methyl]azetidine-3-carboxylic acid
CID 89076293
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
1-[[4-(dimethylamino)phenyl]methyl]azetidine-3-carboxylic acid
CID 65072336
1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
CID 144858209

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 90659696) is 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid is Cc1ccc(CC(CCCCc2ccc(CN3CC(C(=O)O)C3)cc2)c2cc(F)cc(F)c2)cc1C.
What is the InChIKey of 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is AULZFAHSZSHALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2NO2/c1-21-7-8-25(13-22(21)2)14-26(27-15-29(32)17-30(33)16-27)6-4-3-5-23-9-11-24(12-10-23)18-34-19-28(20-34)31(35)36/h7-13,15-17,26,28H,3-6,14,18-20H2,1-2H3,(H,35,36).
What are the key properties of 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 491.62 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-(3,5-difluorophenyl)-6-(3,4-dimethylphenyl)hexyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 90659696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).