N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C31H25F3N6O3S2 — CID 4550573

IUPACN-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H25F3N6O3S2/c1-19-9-11-20(12-10-19)24-16-23(26-8-4-14-44-26)38-40(24)28(41)18-45-30-37-36-27(17-35-29(42)25-7-3-13-43-25)39(30)22-6-2-5-21(15-22)31(32,33)34/h2-15,24H,16-18H2,1H3,(H,35,42)
InChIKeyNDYQWGJYVQSEEJ-UHFFFAOYSA-N
MW650.71 g/mol
LogP6.65
Rot. Bonds9

About N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 4550573) has the molecular formula C31H25F3N6O3S2 and a molecular weight of 650.71 g/mol. Its IUPAC name is N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
PubChem CID4550573
Molecular FormulaC31H25F3N6O3S2
Molecular Weight650.71 g/mol
Exact Mass650.14
IUPAC NameN-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H25F3N6O3S2/c1-19-9-11-20(12-10-19)24-16-23(26-8-4-14-44-26)38-40(24)28(41)18-45-30-37-36-27(17-35-29(42)25-7-3-13-43-25)39(30)22-6-2-5-21(15-22)31(32,33)34/h2-15,24H,16-18H2,1H3,(H,35,42)
InChIKeyNDYQWGJYVQSEEJ-UHFFFAOYSA-N
XLogP6.65
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 4550573) is N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
The InChIKey is NDYQWGJYVQSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O3S2/c1-19-9-11-20(12-10-19)24-16-23(26-8-4-14-44-26)38-40(24)28(41)18-45-30-37-36-27(17-35-29(42)25-7-3-13-43-25)39(30)22-6-2-5-21(15-22)31(32,33)34/h2-15,24H,16-18H2,1H3,(H,35,42).
What are the key properties of N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?
N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 650.71 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 4550573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).