methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate

C21H23ClFN3O4 — CID 97254392

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C21H23ClFN3O4/c1-29-18-8-7-14(13-17(18)23)24-21(28)26-11-9-25(10-12-26)19(20(27)30-2)15-5-3-4-6-16(15)22/h3-8,13,19H,9-12H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyZOVRETNZCJFCPJ-IBGZPJMESA-N
MW435.88 g/mol
LogP3.55
Rot. Bonds5

About methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate

methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate (PubChem CID 97254392) has the molecular formula C21H23ClFN3O4 and a molecular weight of 435.88 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate
PubChem CID97254392
Molecular FormulaC21H23ClFN3O4
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C21H23ClFN3O4/c1-29-18-8-7-14(13-17(18)23)24-21(28)26-11-9-25(10-12-26)19(20(27)30-2)15-5-3-4-6-16(15)22/h3-8,13,19H,9-12H2,1-2H3,(H,24,28)/t19-/m0/s1
InChIKeyZOVRETNZCJFCPJ-IBGZPJMESA-N
XLogP3.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254383
methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
CID 55487876
methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
N-(4-chloro-3-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 122148707
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
N-(3-chloro-4-methoxyphenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 55696657
methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 31540480
N-(3-chloro-4-fluorophenyl)-4-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 113113341
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
N-(3-chloro-4-methoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113423
N-(4-fluoro-3-methoxyphenyl)azepane-1-carboxamide
CID 114839187

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate (CID 97254392) is methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate?
The InChIKey is ZOVRETNZCJFCPJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23ClFN3O4/c1-29-18-8-7-14(13-17(18)23)24-21(28)26-11-9-25(10-12-26)19(20(27)30-2)15-5-3-4-6-16(15)22/h3-8,13,19H,9-12H2,1-2H3,(H,24,28)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate has a molecular weight of 435.88 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 97254392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).