methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate

C29H36FN3O5 — CID 69304061

IUPACmethyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(Cc3ccccc3)C3=COCO3)C(C(=O)OC)C2)c(F)c1
InChIInChI=1S/C29H36FN3O5/c1-4-21(5-2)28(34)31-22-11-12-24(23(30)16-22)32-13-14-33(26(17-32)29(35)36-3)25(27-18-37-19-38-27)15-20-9-7-6-8-10-20/h6-12,16,18,21,25-26H,4-5,13-15,17,19H2,1-3H3,(H,31,34)
InChIKeyCKKOYBBWJBWATL-UHFFFAOYSA-N
MW525.62 g/mol
LogP4.32
Rot. Bonds10

About methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate

methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate (PubChem CID 69304061) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate
PubChem CID69304061
Molecular FormulaC29H36FN3O5
Molecular Weight525.62 g/mol
Exact Mass525.26
IUPAC Namemethyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(Cc3ccccc3)C3=COCO3)C(C(=O)OC)C2)c(F)c1
InChIInChI=1S/C29H36FN3O5/c1-4-21(5-2)28(34)31-22-11-12-24(23(30)16-22)32-13-14-33(26(17-32)29(35)36-3)25(27-18-37-19-38-27)15-20-9-7-6-8-10-20/h6-12,16,18,21,25-26H,4-5,13-15,17,19H2,1-3H3,(H,31,34)
InChIKeyCKKOYBBWJBWATL-UHFFFAOYSA-N
XLogP4.32
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.62
LogP ≤ 54.32
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 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]-1-(2-methoxy-2-oxo-1-phenylethyl)piperazine-2-carboxylate
CID 58870663
methyl 2-[4-[4-(2-ethylhexanoylamino)-2-fluorophenyl]piperazin-1-yl]-2-phenylacetate
CID 58870710
methyl (4S)-2-[[4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazin-1-yl]-phenylmethyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 67678882
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-[1-(diethylamino)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 69322347
N-[4-[4-(dipyridin-2-ylmethyl)piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
CID 68933477
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-2-propylpentanamide
CID 16667137
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-methylpentanamide
CID 61174610
2-ethyl-N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]butanamide
CID 17309248
5-(2-ethylhexanoylamino)-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 4015486
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate?
The IUPAC name of methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate (CID 69304061) is methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate is CCC(CC)C(=O)Nc1ccc(N2CCN(C(Cc3ccccc3)C3=COCO3)C(C(=O)OC)C2)c(F)c1.
What is the InChIKey of methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate?
The InChIKey is CKKOYBBWJBWATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-4-21(5-2)28(34)31-22-11-12-24(23(30)16-22)32-13-14-33(26(17-32)29(35)36-3)25(27-18-37-19-38-27)15-20-9-7-6-8-10-20/h6-12,16,18,21,25-26H,4-5,13-15,17,19H2,1-3H3,(H,31,34).
What are the key properties of methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate?
methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate has a molecular weight of 525.62 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-[4-(2-ethylbutanoylamino)-2-fluorophenyl]piperazine-2-carboxylate is sourced from PubChem (CID 69304061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).