methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate

C24H29BrF3N3O3 — CID 158524488

IUPACmethyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCN(CC(F)(F)F)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C24H29BrF3N3O3/c1-15(2)18(12-22(32)34-3)23(33)31-11-10-30(14-24(26,27)28)13-21(31)20-9-8-19(29-20)16-4-6-17(25)7-5-16/h4-8,15,18,21H,9-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyCYEYYVPTHFYDGG-RXVVDRJESA-N
MW544.41 g/mol
LogP4.55
Rot. Bonds7

About methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate (PubChem CID 158524488) has the molecular formula C24H29BrF3N3O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate
PubChem CID158524488
Molecular FormulaC24H29BrF3N3O3
Molecular Weight544.41 g/mol
Exact Mass543.13
IUPAC Namemethyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCN(CC(F)(F)F)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C
InChIInChI=1S/C24H29BrF3N3O3/c1-15(2)18(12-22(32)34-3)23(33)31-11-10-30(14-24(26,27)28)13-21(31)20-9-8-19(29-20)16-4-6-17(25)7-5-16/h4-8,15,18,21H,9-14H2,1-3H3/t18-,21-/m0/s1
InChIKeyCYEYYVPTHFYDGG-RXVVDRJESA-N
XLogP4.55
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-(2,2,2-trifluoroethyl)imidazolidine-1-carbonyl]-4-methylpentanoate
CID 158067087
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-methylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 157200430
tert-butyl (3S)-3-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylate
CID 157211450
tert-butyl (4S)-4-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]imidazolidine-1-carboxylate
CID 157590613
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidine-1-carbonyl]-4-methylpentanoate
CID 158629155
methyl (3R)-4-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]piperidin-1-yl]-3-methyl-4-oxobutanoate
CID 158646778
methyl (3S)-3-[(5S)-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-3-formylimidazolidine-1-carbonyl]-4-methylpentanoate
CID 159844744
methyl (3S)-3-[(5S)-3-acetyl-5-[5-(4-bromophenyl)-3H-pyrrol-2-yl]imidazolidine-1-carbonyl]-4-methylpentanoate
CID 159844745
methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperazine-1-carbonyl]-4-methylpentanoate
CID 161050025

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate (CID 158524488) is methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCN(CC(F)(F)F)C[C@H]1C1=NC(c2ccc(Br)cc2)=CC1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate?
The InChIKey is CYEYYVPTHFYDGG-RXVVDRJESA-N. The full InChI is InChI=1S/C24H29BrF3N3O3/c1-15(2)18(12-22(32)34-3)23(33)31-11-10-30(14-24(26,27)28)13-21(31)20-9-8-19(29-20)16-4-6-17(25)7-5-16/h4-8,15,18,21H,9-14H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate has a molecular weight of 544.41 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[5-(4-bromophenyl)-3H-pyrrol-2-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158524488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).