1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid

C17H13ClF2N2O3 — CID 90459396

IUPAC1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(=O)Nc1cc(Cl)ccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H13ClF2N2O3/c18-10-1-2-13(9-5-11(19)8-12(20)6-9)14(7-10)21-17(25)22-4-3-15(22)16(23)24/h1-2,5-8,15H,3-4H2,(H,21,25)(H,23,24)
InChIKeyPELJMTVWQYSILO-UHFFFAOYSA-N
MW366.75 g/mol
LogP3.98
Rot. Bonds3

About 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid

1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid (PubChem CID 90459396) has the molecular formula C17H13ClF2N2O3 and a molecular weight of 366.75 g/mol. Its IUPAC name is 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
PubChem CID90459396
Molecular FormulaC17H13ClF2N2O3
Molecular Weight366.75 g/mol
Exact Mass366.06
IUPAC Name1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(=O)Nc1cc(Cl)ccc1-c1cc(F)cc(F)c1
InChIInChI=1S/C17H13ClF2N2O3/c18-10-1-2-13(9-5-11(19)8-12(20)6-9)14(7-10)21-17(25)22-4-3-15(22)16(23)24/h1-2,5-8,15H,3-4H2,(H,21,25)(H,23,24)
InChIKeyPELJMTVWQYSILO-UHFFFAOYSA-N
XLogP3.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.75
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
CID 86288007
1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
CID 90460539
1-[(5-chloro-2-phenylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459957
(2R)-1-[(5-chloro-2-pyridin-4-ylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 86288013
1-[(5-chloro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61192230
1-[(2,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61183509
1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62812905
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 107628481
1-[(5-chloro-2-phenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 90459455
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
5-chloro-2-(3,5-difluorophenyl)benzoic acid
CID 82107209

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid (CID 90459396) is 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid is O=C(O)C1CCN1C(=O)Nc1cc(Cl)ccc1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
The InChIKey is PELJMTVWQYSILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O3/c18-10-1-2-13(9-5-11(19)8-12(20)6-9)14(7-10)21-17(25)22-4-3-15(22)16(23)24/h1-2,5-8,15H,3-4H2,(H,21,25)(H,23,24).
What are the key properties of 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid has a molecular weight of 366.75 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(3,5-difluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 90459396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).