ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate

C25H33FN4O4 — CID 42789701

IUPACethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(C)c(N3CCOCC3)c(C)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN4O4/c1-4-34-25(32)29-11-9-28(10-12-29)24(31)23-18(2)22(27-13-15-33-16-14-27)19(3)30(23)17-20-5-7-21(26)8-6-20/h5-8H,4,9-17H2,1-3H3
InChIKeyBBJFADIWVXTOGJ-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.04
Rot. Bonds5

About ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate (PubChem CID 42789701) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
PubChem CID42789701
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Nameethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2c(C)c(N3CCOCC3)c(C)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H33FN4O4/c1-4-34-25(32)29-11-9-28(10-12-29)24(31)23-18(2)22(27-13-15-33-16-14-27)19(3)30(23)17-20-5-7-21(26)8-6-20/h5-8H,4,9-17H2,1-3H3
InChIKeyBBJFADIWVXTOGJ-UHFFFAOYSA-N
XLogP3.04
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate
CID 42789733
1-[4-[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]ethanone
CID 42789817
[4-(4-ethylpiperazin-1-yl)-1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrol-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42789813
1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-yl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 4660277
[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrol-2-yl]-morpholin-4-ylmethanone
CID 42789748
1-[(2,6-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carboxamide
CID 42792470
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperidine-3-carboxylate
CID 42789754
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
ethyl 4-[1-[(4-fluorophenyl)methyl]-[1]benzothiolo[2,3-d]imidazol-2-yl]piperazine-1-carboxylate
CID 10478293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate (CID 42789701) is ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2c(C)c(N3CCOCC3)c(C)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is BBJFADIWVXTOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-4-34-25(32)29-11-9-28(10-12-29)24(31)23-18(2)22(27-13-15-33-16-14-27)19(3)30(23)17-20-5-7-21(26)8-6-20/h5-8H,4,9-17H2,1-3H3.
What are the key properties of ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42789701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).