methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate

C19H19F2N3O3 — CID 113114382

IUPACmethyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C19H19F2N3O3/c1-27-18(25)13-2-5-15(6-3-13)23-8-10-24(11-9-23)19(26)22-14-4-7-16(20)17(21)12-14/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyQOEUZYCYLBTRFD-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.11
Rot. Bonds3

About methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate

methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate (PubChem CID 113114382) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate
PubChem CID113114382
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namemethyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1
InChIInChI=1S/C19H19F2N3O3/c1-27-18(25)13-2-5-15(6-3-13)23-8-10-24(11-9-23)19(26)22-14-4-7-16(20)17(21)12-14/h2-7,12H,8-11H2,1H3,(H,22,26)
InChIKeyQOEUZYCYLBTRFD-UHFFFAOYSA-N
XLogP3.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
methyl 4-[[4-[4-(dimethylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 113114384
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
4-(3-chloro-4-fluorophenyl)-N-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113113338
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(3,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114108
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3810265
N-(3,4-difluorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111547
methyl 3-[4-[(4-acetamidophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113114297
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate (CID 113114382) is methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
The InChIKey is QOEUZYCYLBTRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-27-18(25)13-2-5-15(6-3-13)23-8-10-24(11-9-23)19(26)22-14-4-7-16(20)17(21)12-14/h2-7,12H,8-11H2,1H3,(H,22,26).
What are the key properties of methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate has a molecular weight of 375.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3,4-difluorophenyl)carbamoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 113114382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).