2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid

C13H15ClFN3O3 — CID 61186245

IUPAC2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C13H15ClFN3O3/c14-10-7-9(15)1-2-11(10)16-13(21)18-5-3-17(4-6-18)8-12(19)20/h1-2,7H,3-6,8H2,(H,16,21)(H,19,20)
InChIKeyZNBVOJTWPJRNLP-UHFFFAOYSA-N
MW315.73 g/mol
LogP1.71
Rot. Bonds3

About 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid

2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 61186245) has the molecular formula C13H15ClFN3O3 and a molecular weight of 315.73 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
PubChem CID61186245
Molecular FormulaC13H15ClFN3O3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC Name2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C13H15ClFN3O3/c14-10-7-9(15)1-2-11(10)16-13(21)18-5-3-17(4-6-18)8-12(19)20/h1-2,7H,3-6,8H2,(H,16,21)(H,19,20)
InChIKeyZNBVOJTWPJRNLP-UHFFFAOYSA-N
XLogP1.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-chloro-3-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61468063
N-(2-chloro-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223020
2-[1-[(2-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691149
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 46551652
4-[(3,4-dichlorophenyl)methyl]-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 2957495
2-[4-[(2-bromo-4-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61182202
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 78802162
N-(2,4-difluorophenyl)-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxamide
CID 17425435
methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
CID 78896636
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 62812742
N-(2,4-dichlorophenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid (CID 61186245) is 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is ZNBVOJTWPJRNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O3/c14-10-7-9(15)1-2-11(10)16-13(21)18-5-3-17(4-6-18)8-12(19)20/h1-2,7H,3-6,8H2,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 315.73 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 61186245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).