methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate

C27H34FN3O5 — CID 58870663

IUPACmethyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)C(C(=O)OC)C2)c(F)c1
InChIInChI=1S/C27H34FN3O5/c1-5-18(6-2)25(32)29-20-12-13-22(21(28)16-20)30-14-15-31(23(17-30)26(33)35-3)24(27(34)36-4)19-10-8-7-9-11-19/h7-13,16,18,23-24H,5-6,14-15,17H2,1-4H3,(H,29,32)
InChIKeyIMRWXTRWIRNQFI-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.78
Rot. Bonds9

About methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate

methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate (PubChem CID 58870663) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
PubChem CID58870663
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Namemethyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)C(C(=O)OC)C2)c(F)c1
InChIInChI=1S/C27H34FN3O5/c1-5-18(6-2)25(32)29-20-12-13-22(21(28)16-20)30-14-15-31(23(17-30)26(33)35-3)24(27(34)36-4)19-10-8-7-9-11-19/h7-13,16,18,23-24H,5-6,14-15,17H2,1-4H3,(H,29,32)
InChIKeyIMRWXTRWIRNQFI-UHFFFAOYSA-N
XLogP3.78
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate
CID 69304061
methyl (4S)-2-[[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 67678882
methyl 2-[4-[4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870692
2-ethyl-N-[3-fluoro-4-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)-phenylmethyl]piperazin-1-yl]phenyl]butanamide
CID 67678645
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137
N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 68933477
diethyl-[2-[4-[4-(2-ethylbutanoylamino)-2-methoxyphenyl]piperazin-1-yl]-1-hydroxy-2-phenylethylidene]azanium
CID 143452986
N-[4-[1-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-4-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 58870639
N-[4-[4-[1-(4-cyanophenyl)-2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69305104
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-methylpentanamide
CID 61174610
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate?
The IUPAC name of methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate (CID 58870663) is methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate?
The canonical SMILES for methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)OC)c3ccccc3)C(C(=O)OC)C2)c(F)c1.
What is the InChIKey of methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate?
The InChIKey is IMRWXTRWIRNQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-5-18(6-2)25(32)29-20-12-13-22(21(28)16-20)30-14-15-31(23(17-30)26(33)35-3)24(27(34)36-4)19-10-8-7-9-11-19/h7-13,16,18,23-24H,5-6,14-15,17H2,1-4H3,(H,29,32).
What are the key properties of methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate?
methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate is sourced from PubChem (CID 58870663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).