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

C30H29ClF3N7O3 — CID 25169983

IUPAC4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CC6CC5CN6C)c4OC)ccc3Cl)nn2)c1
InChIInChI=1S/C30H29ClF3N7O3/c1-39-14-22-10-21(39)15-40(22)13-19-6-20(30(32,33)34)9-25(28(19)44-3)36-29(42)17-4-5-24(31)27(8-17)41-16-26(37-38-41)18-7-23(43-2)12-35-11-18/h4-9,11-12,16,21-22H,10,13-15H2,1-3H3,(H,36,42)
InChIKeyHBRRVJAAEQNGGO-UHFFFAOYSA-N
MW628.06 g/mol
LogP5.16
Rot. Bonds8

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

4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide (PubChem CID 25169983) has the molecular formula C30H29ClF3N7O3 and a molecular weight of 628.06 g/mol. Its IUPAC name is 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide
PubChem CID25169983
Molecular FormulaC30H29ClF3N7O3
Molecular Weight628.06 g/mol
Exact Mass627.20
IUPAC Name4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CC6CC5CN6C)c4OC)ccc3Cl)nn2)c1
InChIInChI=1S/C30H29ClF3N7O3/c1-39-14-22-10-21(39)15-40(22)13-19-6-20(30(32,33)34)9-25(28(19)44-3)36-29(42)17-4-5-24(31)27(8-17)41-16-26(37-38-41)18-7-23(43-2)12-35-11-18/h4-9,11-12,16,21-22H,10,13-15H2,1-3H3,(H,36,42)
InChIKeyHBRRVJAAEQNGGO-UHFFFAOYSA-N
XLogP5.16
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.06
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide (CID 25169983) is 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(C(F)(F)F)cc(CN5CC6CC5CN6C)c4OC)ccc3Cl)nn2)c1.
What is the InChIKey of 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
The InChIKey is HBRRVJAAEQNGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N7O3/c1-39-14-22-10-21(39)15-40(22)13-19-6-20(30(32,33)34)9-25(28(19)44-3)36-29(42)17-4-5-24(31)27(8-17)41-16-26(37-38-41)18-7-23(43-2)12-35-11-18/h4-9,11-12,16,21-22H,10,13-15H2,1-3H3,(H,36,42).
What are the key properties of 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide?
4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide has a molecular weight of 628.06 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methoxy-3-[(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]benzamide is sourced from PubChem (CID 25169983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).