methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate

C23H30BrF3N2O3 — CID 123316163

IUPACmethyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(=O)C(F)(F)F)C2CC2C)CC1
InChIInChI=1S/C23H30BrF3N2O3/c1-16-12-19(16)29(21(31)23(25,26)27)15-22(14-17-4-3-5-18(24)13-17)7-10-28(11-8-22)9-6-20(30)32-2/h3-5,13,16,19H,6-12,14-15H2,1-2H3
InChIKeyDKRYYKJNYITQSK-UHFFFAOYSA-N
MW519.40 g/mol
LogP4.44
Rot. Bonds8

About methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate

methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate (PubChem CID 123316163) has the molecular formula C23H30BrF3N2O3 and a molecular weight of 519.40 g/mol. Its IUPAC name is methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
PubChem CID123316163
Molecular FormulaC23H30BrF3N2O3
Molecular Weight519.40 g/mol
Exact Mass518.14
IUPAC Namemethyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(=O)C(F)(F)F)C2CC2C)CC1
InChIInChI=1S/C23H30BrF3N2O3/c1-16-12-19(16)29(21(31)23(25,26)27)15-22(14-17-4-3-5-18(24)13-17)7-10-28(11-8-22)9-6-20(30)32-2/h3-5,13,16,19H,6-12,14-15H2,1-2H3
InChIKeyDKRYYKJNYITQSK-UHFFFAOYSA-N
XLogP4.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118302876
methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
CID 118299327
methyl 3-[4-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 118290267
N-[[4-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290147
methyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 118290821
N-[[4-[(3-cyanophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290175
tert-butyl 1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]methyl]cyclopentane-1-carboxylate
CID 118290883
methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate
CID 118299329
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate
CID 120905444

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate (CID 123316163) is methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(=O)C(F)(F)F)C2CC2C)CC1.
What is the InChIKey of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
The InChIKey is DKRYYKJNYITQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrF3N2O3/c1-16-12-19(16)29(21(31)23(25,26)27)15-22(14-17-4-3-5-18(24)13-17)7-10-28(11-8-22)9-6-20(30)32-2/h3-5,13,16,19H,6-12,14-15H2,1-2H3.
What are the key properties of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate has a molecular weight of 519.40 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 123316163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).