(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one

C42H41F2N7O2 — CID 71699606

IUPAC(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1cccc(-c2cn(C[C@H]3CN(c4ccc(N5CCN(Cc6cc(-c7ccccc7C)n(-c7ccc(F)cc7)c6C)CC5)c(F)c4)C(=O)O3)nn2)c1
InChIInChI=1S/C42H41F2N7O2/c1-28-7-6-9-31(21-28)39-27-49(46-45-39)25-36-26-50(42(52)53-36)35-15-16-40(38(44)23-35)48-19-17-47(18-20-48)24-32-22-41(37-10-5-4-8-29(37)2)51(30(32)3)34-13-11-33(43)12-14-34/h4-16,21-23,27,36H,17-20,24-26H2,1-3H3/t36-/m0/s1
InChIKeyVAJUIIHUKGWOJB-BHVANESWSA-N
MW713.83 g/mol
LogP7.95
Rot. Bonds9

About (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 71699606) has the molecular formula C42H41F2N7O2 and a molecular weight of 713.83 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID71699606
Molecular FormulaC42H41F2N7O2
Molecular Weight713.83 g/mol
Exact Mass713.33
IUPAC Name(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1cccc(-c2cn(C[C@H]3CN(c4ccc(N5CCN(Cc6cc(-c7ccccc7C)n(-c7ccc(F)cc7)c6C)CC5)c(F)c4)C(=O)O3)nn2)c1
InChIInChI=1S/C42H41F2N7O2/c1-28-7-6-9-31(21-28)39-27-49(46-45-39)25-36-26-50(42(52)53-36)35-15-16-40(38(44)23-35)48-19-17-47(18-20-48)24-32-22-41(37-10-5-4-8-29(37)2)51(30(32)3)34-13-11-33(43)12-14-34/h4-16,21-23,27,36H,17-20,24-26H2,1-3H3/t36-/m0/s1
InChIKeyVAJUIIHUKGWOJB-BHVANESWSA-N
XLogP7.95
TPSA71.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 71699606) is (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is Cc1cccc(-c2cn(C[C@H]3CN(c4ccc(N5CCN(Cc6cc(-c7ccccc7C)n(-c7ccc(F)cc7)c6C)CC5)c(F)c4)C(=O)O3)nn2)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is VAJUIIHUKGWOJB-BHVANESWSA-N. The full InChI is InChI=1S/C42H41F2N7O2/c1-28-7-6-9-31(21-28)39-27-49(46-45-39)25-36-26-50(42(52)53-36)35-15-16-40(38(44)23-35)48-19-17-47(18-20-48)24-32-22-41(37-10-5-4-8-29(37)2)51(30(32)3)34-13-11-33(43)12-14-34/h4-16,21-23,27,36H,17-20,24-26H2,1-3H3/t36-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 713.83 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[4-[[1-(4-fluorophenyl)-2-methyl-5-(2-methylphenyl)pyrrol-3-yl]methyl]piperazin-1-yl]phenyl]-5-[[4-(3-methylphenyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71699606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).