3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide

C32H25F4N5O3S — CID 172616264

IUPAC3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)Cc2ccn(-c3ccc(C(F)(F)F)cc3)n2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C32H25F4N5O3S/c33-27-10-4-22(5-11-27)3-6-24-18-25(31(42)37-16-1-2-23-19-38-39-20-23)7-14-30(24)45(43,44)21-28-15-17-41(40-28)29-12-8-26(9-13-29)32(34,35)36/h4-5,7-15,17-20H,1-2,16,21H2,(H,37,42)(H,38,39)
InChIKeyCFBVUIXWBZENCW-UHFFFAOYSA-N
MW635.64 g/mol
LogP5.49
Rot. Bonds9

About 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide

3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide (PubChem CID 172616264) has the molecular formula C32H25F4N5O3S and a molecular weight of 635.64 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide
PubChem CID172616264
Molecular FormulaC32H25F4N5O3S
Molecular Weight635.64 g/mol
Exact Mass635.16
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide
SMILESO=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)Cc2ccn(-c3ccc(C(F)(F)F)cc3)n2)c(C#Cc2ccc(F)cc2)c1
InChIInChI=1S/C32H25F4N5O3S/c33-27-10-4-22(5-11-27)3-6-24-18-25(31(42)37-16-1-2-23-19-38-39-20-23)7-14-30(24)45(43,44)21-28-15-17-41(40-28)29-12-8-26(9-13-29)32(34,35)36/h4-5,7-15,17-20H,1-2,16,21H2,(H,37,42)(H,38,39)
InChIKeyCFBVUIXWBZENCW-UHFFFAOYSA-N
XLogP5.49
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide (CID 172616264) is 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(S(=O)(=O)Cc2ccn(-c3ccc(C(F)(F)F)cc3)n2)c(C#Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide?
The InChIKey is CFBVUIXWBZENCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4N5O3S/c33-27-10-4-22(5-11-27)3-6-24-18-25(31(42)37-16-1-2-23-19-38-39-20-23)7-14-30(24)45(43,44)21-28-15-17-41(40-28)29-12-8-26(9-13-29)32(34,35)36/h4-5,7-15,17-20H,1-2,16,21H2,(H,37,42)(H,38,39).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide?
3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide has a molecular weight of 635.64 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-N-[3-(1H-pyrazol-4-yl)propyl]-4-[[1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]methylsulfonyl]benzamide is sourced from PubChem (CID 172616264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).