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

C27H28ClF3N8O3 — CID 25169765

IUPAC4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(CN(C)CCNC=O)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H28ClF3N8O3/c1-16-20(12-33-38(16)3)23-14-39(36-35-23)24-10-17(5-6-21(24)28)26(41)34-22-11-19(27(29,30)31)9-18(25(22)42-4)13-37(2)8-7-32-15-40/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H,32,40)(H,34,41)
InChIKeyVDJWYCKTAORVDO-UHFFFAOYSA-N
MW605.02 g/mol
LogP4.09
Rot. Bonds11

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

4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 25169765) has the molecular formula C27H28ClF3N8O3 and a molecular weight of 605.02 g/mol. Its IUPAC name is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
PubChem CID25169765
Molecular FormulaC27H28ClF3N8O3
Molecular Weight605.02 g/mol
Exact Mass604.19
IUPAC Name4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(CN(C)CCNC=O)cc(C(F)(F)F)cc1NC(=O)c1ccc(Cl)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H28ClF3N8O3/c1-16-20(12-33-38(16)3)23-14-39(36-35-23)24-10-17(5-6-21(24)28)26(41)34-22-11-19(27(29,30)31)9-18(25(22)42-4)13-37(2)8-7-32-15-40/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H,32,40)(H,34,41)
InChIKeyVDJWYCKTAORVDO-UHFFFAOYSA-N
XLogP4.09
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.02
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide (CID 25169765) is 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-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-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is COc1c(CN(C)CCNC=O)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-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VDJWYCKTAORVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O3/c1-16-20(12-33-38(16)3)23-14-39(36-35-23)24-10-17(5-6-21(24)28)26(41)34-22-11-19(27(29,30)31)9-18(25(22)42-4)13-37(2)8-7-32-15-40/h5-6,9-12,14-15H,7-8,13H2,1-4H3,(H,32,40)(H,34,41).
What are the key properties of 4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 605.02 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 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-[3-[[2-formamidoethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 25169765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).