3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide

C30H28F3N7O3S — CID 73051542

IUPAC3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CNS(C)(=O)=O)nn3)cc2)n1
InChIInChI=1S/C30H28F3N7O3S/c1-34-29(41)16-11-24-17-28(22-5-3-20(4-6-22)21-7-9-23(10-8-21)30(31,32)33)40(37-24)27-14-12-26(13-15-27)39-19-25(36-38-39)18-35-44(2,42)43/h3-10,12-15,17,19,35H,11,16,18H2,1-2H3,(H,34,41)
InChIKeyHHYNPCILXGPWIJ-UHFFFAOYSA-N
MW623.66 g/mol
LogP4.53
Rot. Bonds10

About 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide

3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide (PubChem CID 73051542) has the molecular formula C30H28F3N7O3S and a molecular weight of 623.66 g/mol. Its IUPAC name is 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
PubChem CID73051542
Molecular FormulaC30H28F3N7O3S
Molecular Weight623.66 g/mol
Exact Mass623.19
IUPAC Name3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CNS(C)(=O)=O)nn3)cc2)n1
InChIInChI=1S/C30H28F3N7O3S/c1-34-29(41)16-11-24-17-28(22-5-3-20(4-6-22)21-7-9-23(10-8-21)30(31,32)33)40(37-24)27-14-12-26(13-15-27)39-19-25(36-38-39)18-35-44(2,42)43/h3-10,12-15,17,19,35H,11,16,18H2,1-2H3,(H,34,41)
InChIKeyHHYNPCILXGPWIJ-UHFFFAOYSA-N
XLogP4.53
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
The IUPAC name of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide (CID 73051542) is 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
The canonical SMILES for 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(-n3cc(CNS(C)(=O)=O)nn3)cc2)n1.
What is the InChIKey of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
The InChIKey is HHYNPCILXGPWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3S/c1-34-29(41)16-11-24-17-28(22-5-3-20(4-6-22)21-7-9-23(10-8-21)30(31,32)33)40(37-24)27-14-12-26(13-15-27)39-19-25(36-38-39)18-35-44(2,42)43/h3-10,12-15,17,19,35H,11,16,18H2,1-2H3,(H,34,41).
What are the key properties of 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide?
3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide has a molecular weight of 623.66 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-3-yl]-N-methylpropanamide is sourced from PubChem (CID 73051542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).