2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide

C30H24F6N6O2 — CID 122585975

IUPAC2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(-c2cccc(C(C)(C)C(N)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H24F6N6O2/c1-17-13-26(29(31,32)33)39-41(17)23-12-9-20(19-5-4-6-21(14-19)28(2,3)27(37)43)15-24(23)42-25(16-38-40-42)18-7-10-22(11-8-18)44-30(34,35)36/h4-16H,1-3H3,(H2,37,43)
InChIKeyCVROFSBXHYWJJO-UHFFFAOYSA-N
MW614.55 g/mol
LogP6.78
Rot. Bonds7

About 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide

2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide (PubChem CID 122585975) has the molecular formula C30H24F6N6O2 and a molecular weight of 614.55 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide
PubChem CID122585975
Molecular FormulaC30H24F6N6O2
Molecular Weight614.55 g/mol
Exact Mass614.19
IUPAC Name2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(-c2cccc(C(C)(C)C(N)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H24F6N6O2/c1-17-13-26(29(31,32)33)39-41(17)23-12-9-20(19-5-4-6-21(14-19)28(2,3)27(37)43)15-24(23)42-25(16-38-40-42)18-7-10-22(11-8-18)44-30(34,35)36/h4-16H,1-3H3,(H2,37,43)
InChIKeyCVROFSBXHYWJJO-UHFFFAOYSA-N
XLogP6.78
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide?
The IUPAC name of 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide (CID 122585975) is 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide is Cc1cc(C(F)(F)F)nn1-c1ccc(-c2cccc(C(C)(C)C(N)=O)c2)cc1-n1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide?
The InChIKey is CVROFSBXHYWJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N6O2/c1-17-13-26(29(31,32)33)39-41(17)23-12-9-20(19-5-4-6-21(14-19)28(2,3)27(37)43)15-24(23)42-25(16-38-40-42)18-7-10-22(11-8-18)44-30(34,35)36/h4-16H,1-3H3,(H2,37,43).
What are the key properties of 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide?
2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide has a molecular weight of 614.55 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]phenyl]propanamide is sourced from PubChem (CID 122585975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).