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

C20H20ClF2N3O3 — CID 97254383

IUPACmethyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H20ClF2N3O3/c1-29-19(27)18(14-4-2-3-5-15(14)21)25-8-10-26(11-9-25)20(28)24-13-6-7-16(22)17(23)12-13/h2-7,12,18H,8-11H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyPWIVOZASJAKKBG-SFHVURJKSA-N
MW423.85 g/mol
LogP3.68
Rot. Bonds4

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

methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate (PubChem CID 97254383) has the molecular formula C20H20ClF2N3O3 and a molecular weight of 423.85 g/mol. Its IUPAC name is methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
PubChem CID97254383
Molecular FormulaC20H20ClF2N3O3
Molecular Weight423.85 g/mol
Exact Mass423.12
IUPAC Namemethyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H20ClF2N3O3/c1-29-19(27)18(14-4-2-3-5-15(14)21)25-8-10-26(11-9-25)20(28)24-13-6-7-16(22)17(23)12-13/h2-7,12,18H,8-11H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyPWIVOZASJAKKBG-SFHVURJKSA-N
XLogP3.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3-fluoro-4-methoxyphenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254392
methyl 2-(2-chlorophenyl)-2-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]piperazin-1-yl]acetate
CID 55487876
methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 31540480
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293
methyl (2R)-2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31537980
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
CID 51929508
N-(3,4-difluorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108051
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 55532998

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate (CID 97254383) is methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate is COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate?
The InChIKey is PWIVOZASJAKKBG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClF2N3O3/c1-29-19(27)18(14-4-2-3-5-15(14)21)25-8-10-26(11-9-25)20(28)24-13-6-7-16(22)17(23)12-13/h2-7,12,18H,8-11H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate?
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate has a molecular weight of 423.85 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 97254383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).