methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H23ClFN3O3 — CID 17457466

IUPACmethyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C20H23ClFN3O3/c1-12-17(20(27)28-3)13(2)23-18(12)19(26)25-9-7-24(8-10-25)11-14-15(21)5-4-6-16(14)22/h4-6,23H,7-11H2,1-3H3
InChIKeyZWHUANCPDBXULU-UHFFFAOYSA-N
MW407.87 g/mol
LogP3.17
Rot. Bonds4

About methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 17457466) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID17457466
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Namemethyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1C
InChIInChI=1S/C20H23ClFN3O3/c1-12-17(20(27)28-3)13(2)23-18(12)19(26)25-9-7-24(8-10-25)11-14-15(21)5-4-6-16(14)22/h4-6,23H,7-11H2,1-3H3
InChIKeyZWHUANCPDBXULU-UHFFFAOYSA-N
XLogP3.17
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 19329498
(4-bromo-1H-pyrazol-5-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19514863
methyl 5-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78845979
N-[4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46510071
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
2-methoxyethyl 5-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46479088
methyl 5-[2-(4-benzylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4849232
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17415647
methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34369018

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 17457466) is methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1C.
What is the InChIKey of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZWHUANCPDBXULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-12-17(20(27)28-3)13(2)23-18(12)19(26)25-9-7-24(8-10-25)11-14-15(21)5-4-6-16(14)22/h4-6,23H,7-11H2,1-3H3.
What are the key properties of methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 407.87 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 17457466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).