4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide

C32H29F2N5O3S — CID 155213630

IUPAC4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2ncc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C32H29F2N5O3S/c1-2-18-35-32(40)26-7-13-30(14-8-26)43(41,42)39-36-22-29(37-39)17-21-38-19-15-25(16-20-38)31(23-3-9-27(33)10-4-23)24-5-11-28(34)12-6-24/h1,3-14,22H,15-21H2,(H,35,40)
InChIKeyIYGJMZXMGSDPNJ-UHFFFAOYSA-N
MW601.68 g/mol
LogP4.30
Rot. Bonds9

About 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide

4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide (PubChem CID 155213630) has the molecular formula C32H29F2N5O3S and a molecular weight of 601.68 g/mol. Its IUPAC name is 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
PubChem CID155213630
Molecular FormulaC32H29F2N5O3S
Molecular Weight601.68 g/mol
Exact Mass601.20
IUPAC Name4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(S(=O)(=O)n2ncc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C32H29F2N5O3S/c1-2-18-35-32(40)26-7-13-30(14-8-26)43(41,42)39-36-22-29(37-39)17-21-38-19-15-25(16-20-38)31(23-3-9-27(33)10-4-23)24-5-11-28(34)12-6-24/h1,3-14,22H,15-21H2,(H,35,40)
InChIKeyIYGJMZXMGSDPNJ-UHFFFAOYSA-N
XLogP4.30
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1-benzyltriazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 168280187
N-benzyl-N-[2-(1-benzyltriazol-4-yl)ethyl]-4-(phenylsulfamoyl)benzamide
CID 168292807
3,4-difluoro-N-[4-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]benzamide
CID 24823523
3,4-difluoro-N-[[3-[4-[2-(2H-triazol-4-yl)propan-2-ylsulfamoyl]phenyl]phenyl]methyl]benzamide
CID 129158469
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213285
4-[5-(4-fluorophenyl)pyrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213377
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213407
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 155213672
4-[3-(4-fluorophenyl)pyrazol-1-yl]sulfonyl-N-prop-2-ynylbenzamide
CID 164807065
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-propylbenzamide
CID 169655202
N-[[1-(4-methylphenyl)sulfonyltriazol-4-yl]methyl]-2-(trifluoromethyl)benzamide
CID 176255177
4-[4-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]triazol-1-yl]sulfonyl-N-ethynylbenzamide
CID 176835571

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
The IUPAC name of 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide (CID 155213630) is 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(S(=O)(=O)n2ncc(CCN3CCC(=C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
The InChIKey is IYGJMZXMGSDPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O3S/c1-2-18-35-32(40)26-7-13-30(14-8-26)43(41,42)39-36-22-29(37-39)17-21-38-19-15-25(16-20-38)31(23-3-9-27(33)10-4-23)24-5-11-28(34)12-6-24/h1,3-14,22H,15-21H2,(H,35,40).
What are the key properties of 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide?
4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide has a molecular weight of 601.68 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]triazol-2-yl]sulfonyl-N-prop-2-ynylbenzamide is sourced from PubChem (CID 155213630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).