1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid

C22H25ClFNO2 — CID 58374462

IUPAC1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Cc1cc(CN2CC(C(=O)O)C2)ccc1F)c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H25ClFNO2/c1-3-16(17-5-6-20(23)14(2)8-17)10-18-9-15(4-7-21(18)24)11-25-12-19(13-25)22(26)27/h4-9,16,19H,3,10-13H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyMKSSGQUHMAJUEJ-INIZCTEOSA-N
MW389.90 g/mol
LogP5.04
Rot. Bonds7

About 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 58374462) has the molecular formula C22H25ClFNO2 and a molecular weight of 389.90 g/mol. Its IUPAC name is 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID58374462
Molecular FormulaC22H25ClFNO2
Molecular Weight389.90 g/mol
Exact Mass389.16
IUPAC Name1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Cc1cc(CN2CC(C(=O)O)C2)ccc1F)c1ccc(Cl)c(C)c1
InChIInChI=1S/C22H25ClFNO2/c1-3-16(17-5-6-20(23)14(2)8-17)10-18-9-15(4-7-21(18)24)11-25-12-19(13-25)22(26)27/h4-9,16,19H,3,10-13H2,1-2H3,(H,26,27)/t16-/m0/s1
InChIKeyMKSSGQUHMAJUEJ-INIZCTEOSA-N
XLogP5.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(3,4-Dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451797
1-[[4-(3,5-Dichlorophenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451867
1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 58312621
(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374419
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374424
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374425
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374433
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374443
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58374452
3-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methylamino]propanoic acid
CID 58374465
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 58374477

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 58374462) is 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid is CC[C@@H](Cc1cc(CN2CC(C(=O)O)C2)ccc1F)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is MKSSGQUHMAJUEJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClFNO2/c1-3-16(17-5-6-20(23)14(2)8-17)10-18-9-15(4-7-21(18)24)11-25-12-19(13-25)22(26)27/h4-9,16,19H,3,10-13H2,1-2H3,(H,26,27)/t16-/m0/s1.
What are the key properties of 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 389.90 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 58374462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).