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

C28H32BrF3N2O3 — CID 118302876

IUPACmethyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(=O)C(F)(F)F)[C@@H]2CC2c2ccccc2)CC1
InChIInChI=1S/C28H32BrF3N2O3/c1-37-25(35)10-13-33-14-11-27(12-15-33,18-20-6-5-9-22(29)16-20)19-34(26(36)28(30,31)32)24-17-23(24)21-7-3-2-4-8-21/h2-9,16,23-24H,10-15,17-19H2,1H3/t23?,24-/m1/s1
InChIKeyZLPOXJGFUSLDSQ-XMMISQBUSA-N
MW581.47 g/mol
LogP5.58
Rot. Bonds9

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

methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate (PubChem CID 118302876) has the molecular formula C28H32BrF3N2O3 and a molecular weight of 581.47 g/mol. Its IUPAC name is methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
PubChem CID118302876
Molecular FormulaC28H32BrF3N2O3
Molecular Weight581.47 g/mol
Exact Mass580.15
IUPAC Namemethyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(=O)C(F)(F)F)[C@@H]2CC2c2ccccc2)CC1
InChIInChI=1S/C28H32BrF3N2O3/c1-37-25(35)10-13-33-14-11-27(12-15-33,18-20-6-5-9-22(29)16-20)19-34(26(36)28(30,31)32)24-17-23(24)21-7-3-2-4-8-21/h2-9,16,23-24H,10-15,17-19H2,1H3/t23?,24-/m1/s1
InChIKeyZLPOXJGFUSLDSQ-XMMISQBUSA-N
XLogP5.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-4-[(3-bromophenyl)methyl]piperidin-1-yl]propanoate
CID 118299327
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[(2-methylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate
CID 123316163
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
2,2,2-trifluoro-N-[[4-[(3-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide;hydrochloride
CID 118290291
N-[[4-[(3-cyanophenyl)methyl]piperidin-4-yl]methyl]-2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290175
methyl 3-[[4-[[acetyl-[(1R)-2-phenylcyclopropyl]amino]methyl]-1-methylpiperidin-4-yl]methyl]benzoate
CID 118299329
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
2,2,2-trifluoro-N-[[4-(methoxymethyl)-1-(morpholine-4-carbonyl)piperidin-4-yl]methyl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 118290237
methyl 1-[[[(1S,2R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
CID 140830913
2,2,2-trifluoro-N-[(4-methylpiperidin-4-yl)methyl]-N-[(1R)-2-phenylcyclopropyl]acetamide
CID 118297906

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate (CID 118302876) is methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(Cc2cccc(Br)c2)(CN(C(=O)C(F)(F)F)[C@@H]2CC2c2ccccc2)CC1.
What is the InChIKey of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
The InChIKey is ZLPOXJGFUSLDSQ-XMMISQBUSA-N. The full InChI is InChI=1S/C28H32BrF3N2O3/c1-37-25(35)10-13-33-14-11-27(12-15-33,18-20-6-5-9-22(29)16-20)19-34(26(36)28(30,31)32)24-17-23(24)21-7-3-2-4-8-21/h2-9,16,23-24H,10-15,17-19H2,1H3/t23?,24-/m1/s1.
What are the key properties of methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate?
methyl 3-[4-[(3-bromophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate has a molecular weight of 581.47 g/mol, XLogP of 5.58, 9 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-[[[(1R)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 118302876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).