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

C25H17F3N4O2 — CID 25150894

IUPAC4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C25H17F3N4O2/c1-14-5-6-16(24(33)31-17-3-2-4-18(11-17)34-25(26,27)28)9-20(14)15-7-8-19-21-12-29-13-30-23(21)32-22(19)10-15/h2-13H,1H3,(H,31,33)(H,29,30,32)
InChIKeySLJCIEXKIZUMIQ-UHFFFAOYSA-N
MW462.43 g/mol
LogP6.24
Rot. Bonds4

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

4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 25150894) has the molecular formula C25H17F3N4O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID25150894
Molecular FormulaC25H17F3N4O2
Molecular Weight462.43 g/mol
Exact Mass462.13
IUPAC Name4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C25H17F3N4O2/c1-14-5-6-16(24(33)31-17-3-2-4-18(11-17)34-25(26,27)28)9-20(14)15-7-8-19-21-12-29-13-30-23(21)32-22(19)10-15/h2-13H,1H3,(H,31,33)(H,29,30,32)
InChIKeySLJCIEXKIZUMIQ-UHFFFAOYSA-N
XLogP6.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 25150894) is 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(OC(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is SLJCIEXKIZUMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2/c1-14-5-6-16(24(33)31-17-3-2-4-18(11-17)34-25(26,27)28)9-20(14)15-7-8-19-21-12-29-13-30-23(21)32-22(19)10-15/h2-13H,1H3,(H,31,33)(H,29,30,32).
What are the key properties of 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide?
4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 462.43 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 25150894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).