3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

C28H19F3N6O — CID 25153276

IUPAC3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C28H19F3N6O/c1-16-2-4-20(12-23(16)17-3-5-22-24-13-33-14-34-26(24)36-25(22)10-17)35-27(38)18-8-19(28(29,30)31)11-21(9-18)37-7-6-32-15-37/h2-15H,1H3,(H,35,38)(H,33,34,36)
InChIKeyXWZORMXGQJKAPC-UHFFFAOYSA-N
MW512.50 g/mol
LogP6.54
Rot. Bonds4

About 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide

3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25153276) has the molecular formula C28H19F3N6O and a molecular weight of 512.50 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25153276
Molecular FormulaC28H19F3N6O
Molecular Weight512.50 g/mol
Exact Mass512.16
IUPAC Name3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C28H19F3N6O/c1-16-2-4-20(12-23(16)17-3-5-22-24-13-33-14-34-26(24)36-25(22)10-17)35-27(38)18-8-19(28(29,30)31)11-21(9-18)37-7-6-32-15-37/h2-15H,1H3,(H,35,38)(H,33,34,36)
InChIKeyXWZORMXGQJKAPC-UHFFFAOYSA-N
XLogP6.54
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide (CID 25153276) is 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is XWZORMXGQJKAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O/c1-16-2-4-20(12-23(16)17-3-5-22-24-13-33-14-34-26(24)36-25(22)10-17)35-27(38)18-8-19(28(29,30)31)11-21(9-18)37-7-6-32-15-37/h2-15H,1H3,(H,35,38)(H,33,34,36).
What are the key properties of 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide?
3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 512.50 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25153276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).