[4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid

C27H24F3N5O4S2 — CID 174572714

IUPAC[4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3nc(C(F)(F)F)nc(-c4ccc(CS(=O)O)cc4)c3-c3ccccc3)CC2)s1
InChIInChI=1S/C27H24F3N5O4S2/c28-27(29,30)26-31-24(20-8-6-18(7-9-20)17-41(38)39)23(19-4-2-1-3-5-19)25(32-26)34-14-12-33(13-15-34)16-21-10-11-22(40-21)35(36)37/h1-11H,12-17H2,(H,38,39)
InChIKeyVWBMZZPKAWCMIH-UHFFFAOYSA-N
MW603.65 g/mol
LogP5.84
Rot. Bonds8

About [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid

[4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid (PubChem CID 174572714) has the molecular formula C27H24F3N5O4S2 and a molecular weight of 603.65 g/mol. Its IUPAC name is [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid
PubChem CID174572714
Molecular FormulaC27H24F3N5O4S2
Molecular Weight603.65 g/mol
Exact Mass603.12
IUPAC Name[4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3nc(C(F)(F)F)nc(-c4ccc(CS(=O)O)cc4)c3-c3ccccc3)CC2)s1
InChIInChI=1S/C27H24F3N5O4S2/c28-27(29,30)26-31-24(20-8-6-18(7-9-20)17-41(38)39)23(19-4-2-1-3-5-19)25(32-26)34-14-12-33(13-15-34)16-21-10-11-22(40-21)35(36)37/h1-11H,12-17H2,(H,38,39)
InChIKeyVWBMZZPKAWCMIH-UHFFFAOYSA-N
XLogP5.84
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid (CID 174572714) is [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid is O=[N+]([O-])c1ccc(CN2CCN(c3nc(C(F)(F)F)nc(-c4ccc(CS(=O)O)cc4)c3-c3ccccc3)CC2)s1.
What is the InChIKey of [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid?
The InChIKey is VWBMZZPKAWCMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4S2/c28-27(29,30)26-31-24(20-8-6-18(7-9-20)17-41(38)39)23(19-4-2-1-3-5-19)25(32-26)34-14-12-33(13-15-34)16-21-10-11-22(40-21)35(36)37/h1-11H,12-17H2,(H,38,39).
What are the key properties of [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid?
[4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid has a molecular weight of 603.65 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-[(5-nitrothiophen-2-yl)methyl]piperazin-1-yl]-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174572714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).