4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide

C30H28F2N6O3S — CID 176835571

IUPAC4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide
SMILESC#CNC(=O)c1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C30H28F2N6O3S/c1-2-33-30(39)24-7-13-28(14-8-24)42(40,41)38-21-27(34-35-38)15-16-36-17-19-37(20-18-36)29(22-3-9-25(31)10-4-22)23-5-11-26(32)12-6-23/h1,3-14,21,29H,15-20H2,(H,33,39)
InChIKeyGWHCEVKNROMHTF-UHFFFAOYSA-N
MW590.66 g/mol
LogP3.06
Rot. Bonds9

About 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide

4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide (PubChem CID 176835571) has the molecular formula C30H28F2N6O3S and a molecular weight of 590.66 g/mol. Its IUPAC name is 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide
PubChem CID176835571
Molecular FormulaC30H28F2N6O3S
Molecular Weight590.66 g/mol
Exact Mass590.19
IUPAC Name4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide
SMILESC#CNC(=O)c1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1
InChIInChI=1S/C30H28F2N6O3S/c1-2-33-30(39)24-7-13-28(14-8-24)42(40,41)38-21-27(34-35-38)15-16-36-17-19-37(20-18-36)29(22-3-9-25(31)10-4-22)23-5-11-26(32)12-6-23/h1,3-14,21,29H,15-20H2,(H,33,39)
InChIKeyGWHCEVKNROMHTF-UHFFFAOYSA-N
XLogP3.06
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide?
The IUPAC name of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide (CID 176835571) is 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide.
What is the SMILES notation for 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide?
The canonical SMILES for 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide is C#CNC(=O)c1ccc(S(=O)(=O)n2cc(CCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nn2)cc1.
What is the InChIKey of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide?
The InChIKey is GWHCEVKNROMHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O3S/c1-2-33-30(39)24-7-13-28(14-8-24)42(40,41)38-21-27(34-35-38)15-16-36-17-19-37(20-18-36)29(22-3-9-25(31)10-4-22)23-5-11-26(32)12-6-23/h1,3-14,21,29H,15-20H2,(H,33,39).
What are the key properties of 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide?
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide has a molecular weight of 590.66 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide is sourced from PubChem (CID 176835571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).