[3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone

C32H26F7N3O3 — CID 3270683

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C32H26F7N3O3/c1-19-25(18-28(20-6-5-7-24(16-20)45-2)42(19)27-9-4-3-8-26(27)33)30(44)41-12-10-40(11-13-41)29(43)21-14-22(31(34,35)36)17-23(15-21)32(37,38)39/h3-9,14-18H,10-13H2,1-2H3
InChIKeyMNMLEPTVKFXPHL-UHFFFAOYSA-N
MW633.56 g/mol
LogP7.24
Rot. Bonds5

About [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 3270683) has the molecular formula C32H26F7N3O3 and a molecular weight of 633.56 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID3270683
Molecular FormulaC32H26F7N3O3
Molecular Weight633.56 g/mol
Exact Mass633.19
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(C)n2-c2ccccc2F)c1
InChIInChI=1S/C32H26F7N3O3/c1-19-25(18-28(20-6-5-7-24(16-20)45-2)42(19)27-9-4-3-8-26(27)33)30(44)41-12-10-40(11-13-41)29(43)21-14-22(31(34,35)36)17-23(15-21)32(37,38)39/h3-9,14-18H,10-13H2,1-2H3
InChIKeyMNMLEPTVKFXPHL-UHFFFAOYSA-N
XLogP7.24
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone (CID 3270683) is [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)c(C)n2-c2ccccc2F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is MNMLEPTVKFXPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F7N3O3/c1-19-25(18-28(20-6-5-7-24(16-20)45-2)42(19)27-9-4-3-8-26(27)33)30(44)41-12-10-40(11-13-41)29(43)21-14-22(31(34,35)36)17-23(15-21)32(37,38)39/h3-9,14-18H,10-13H2,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 633.56 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3270683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).