4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C29H30ClF3N8O2 — CID 58366778

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(CN2CC3CC2CN3C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H30ClF3N8O2/c1-16-22(11-34-39(16)3)25-15-41(37-36-25)26-8-17(5-6-23(26)30)28(42)35-24-9-19(29(31,32)33)7-18(27(24)43-4)12-40-14-20-10-21(40)13-38(20)2/h5-9,11,15,20-21H,10,12-14H2,1-4H3,(H,35,42)
InChIKeyBVXLOWXVUZUIFB-UHFFFAOYSA-N
MW615.06 g/mol
LogP4.80
Rot. Bonds7

About 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366778) has the molecular formula C29H30ClF3N8O2 and a molecular weight of 615.06 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366778
Molecular FormulaC29H30ClF3N8O2
Molecular Weight615.06 g/mol
Exact Mass614.21
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(CN2CC3CC2CN3C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C29H30ClF3N8O2/c1-16-22(11-34-39(16)3)25-15-41(37-36-25)26-8-17(5-6-23(26)30)28(42)35-24-9-19(29(31,32)33)7-18(27(24)43-4)12-40-14-20-10-21(40)13-38(20)2/h5-9,11,15,20-21H,10,12-14H2,1-4H3,(H,35,42)
InChIKeyBVXLOWXVUZUIFB-UHFFFAOYSA-N
XLogP4.80
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.06
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366778) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is COc1c(CN2CC3CC2CN3C)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BVXLOWXVUZUIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N8O2/c1-16-22(11-34-39(16)3)25-15-41(37-36-25)26-8-17(5-6-23(26)30)28(42)35-24-9-19(29(31,32)33)7-18(27(24)43-4)12-40-14-20-10-21(40)13-38(20)2/h5-9,11,15,20-21H,10,12-14H2,1-4H3,(H,35,42).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 615.06 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).