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

C29H29ClF3N7O — CID 58366846

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CC5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C29H29ClF3N7O/c1-16-24(13-34-39(16)3)26-15-40(37-36-26)27-11-18(4-5-25(27)30)28(41)35-22-8-17(7-21(12-22)29(31,32)33)6-19-9-23-10-20(19)14-38(23)2/h4-5,7-8,11-13,15,19-20,23H,6,9-10,14H2,1-3H3,(H,35,41)
InChIKeyANSFBTYRMMCDQI-UHFFFAOYSA-N
MW584.05 g/mol
LogP5.78
Rot. Bonds6

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366846) has the molecular formula C29H29ClF3N7O and a molecular weight of 584.05 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366846
Molecular FormulaC29H29ClF3N7O
Molecular Weight584.05 g/mol
Exact Mass583.21
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1c(-c2cn(-c3cc(C(=O)Nc4cc(CC5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C
InChIInChI=1S/C29H29ClF3N7O/c1-16-24(13-34-39(16)3)26-15-40(37-36-26)27-11-18(4-5-25(27)30)28(41)35-22-8-17(7-21(12-22)29(31,32)33)6-19-9-23-10-20(19)14-38(23)2/h4-5,7-8,11-13,15,19-20,23H,6,9-10,14H2,1-3H3,(H,35,41)
InChIKeyANSFBTYRMMCDQI-UHFFFAOYSA-N
XLogP5.78
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.05
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 58366846) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-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-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1c(-c2cn(-c3cc(C(=O)Nc4cc(CC5CC6CC5CN6C)cc(C(F)(F)F)c4)ccc3Cl)nn2)cnn1C.
What is the InChIKey of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ANSFBTYRMMCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N7O/c1-16-24(13-34-39(16)3)26-15-40(37-36-26)27-11-18(4-5-25(27)30)28(41)35-22-8-17(7-21(12-22)29(31,32)33)6-19-9-23-10-20(19)14-38(23)2/h4-5,7-8,11-13,15,19-20,23H,6,9-10,14H2,1-3H3,(H,35,41).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 584.05 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[3-[(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).