methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate

C20H21F2N3O3 — CID 31540480

IUPACmethyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F2N3O3/c1-28-19(26)18(14-2-4-15(21)5-3-14)24-10-12-25(13-11-24)20(27)23-17-8-6-16(22)7-9-17/h2-9,18H,10-13H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyCNNGJXVBWMHIGK-SFHVURJKSA-N
MW389.40 g/mol
LogP3.03
Rot. Bonds4

About methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate

methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate (PubChem CID 31540480) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
PubChem CID31540480
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Namemethyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C20H21F2N3O3/c1-28-19(26)18(14-2-4-15(21)5-3-14)24-10-12-25(13-11-24)20(27)23-17-8-6-16(22)7-9-17/h2-9,18H,10-13H2,1H3,(H,23,27)/t18-/m0/s1
InChIKeyCNNGJXVBWMHIGK-SFHVURJKSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(4-ethylsulfonylpiperazin-1-yl)-2-(4-fluorophenyl)acetate
CID 95280387
methyl (2S)-2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate
CID 7327391
4-[bis(4-fluorophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 4988040
methyl 2-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)acetate bromide
CID 43831496
methyl 2-(4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetate
CID 86879116
N-(4-fluorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519710
4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 53345696
4-(2-methoxy-2-oxo-1-phenylethyl)piperazine-1-carboxylic acid
CID 22353154
methyl (2S)-2-(2-chlorophenyl)-2-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 97254383
N-(4-chlorophenyl)-4-[1-(4-fluorophenyl)butyl]piperazine-1-carboxamide
CID 70476697
methyl (2S)-2-(4-ethoxypiperidin-1-yl)-2-(4-fluorophenyl)acetate
CID 95276178
methyl 2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 43063817

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate (CID 31540480) is methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate is COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate?
The InChIKey is CNNGJXVBWMHIGK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-28-19(26)18(14-2-4-15(21)5-3-14)24-10-12-25(13-11-24)20(27)23-17-8-6-16(22)7-9-17/h2-9,18H,10-13H2,1H3,(H,23,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate?
methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate has a molecular weight of 389.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]acetate is sourced from PubChem (CID 31540480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).