1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C27H20F3N3O — CID 157374386

IUPAC1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1ccc(CC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C27H20F3N3O/c1-16-5-6-18(11-21(34)10-17-3-2-4-20(9-17)27(28,29)30)12-23(16)19-7-8-22-24-14-31-15-32-26(24)33-25(22)13-19/h2-9,12-15H,10-11H2,1H3,(H,31,32,33)
InChIKeyBKDLMFGDBGTKCD-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.46
Rot. Bonds5

About 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 157374386) has the molecular formula C27H20F3N3O and a molecular weight of 459.47 g/mol. Its IUPAC name is 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID157374386
Molecular FormulaC27H20F3N3O
Molecular Weight459.47 g/mol
Exact Mass459.16
IUPAC Name1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1ccc(CC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C27H20F3N3O/c1-16-5-6-18(11-21(34)10-17-3-2-4-20(9-17)27(28,29)30)12-23(16)19-7-8-22-24-14-31-15-32-26(24)33-25(22)13-19/h2-9,12-15H,10-11H2,1H3,(H,31,32,33)
InChIKeyBKDLMFGDBGTKCD-UHFFFAOYSA-N
XLogP6.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 87761144
4-chloro-3-(9H-pyrimido[4,5-b]indol-7-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 25152646
3-[3-(dimethylamino)pyrrolidin-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 25153897
3-(3-hydroxypiperidin-1-yl)-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 25153485
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
N-[[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 105408643
N-[(4-methyl-1H-pyrazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 155953936
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
4-(tert-butylamino)-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 116557886
1-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 79824667
N-[(1R)-1-(5-methyl-1H-imidazol-2-yl)propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 99934795
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 157374386) is 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is Cc1ccc(CC(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is BKDLMFGDBGTKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O/c1-16-5-6-18(11-21(34)10-17-3-2-4-20(9-17)27(28,29)30)12-23(16)19-7-8-22-24-14-31-15-32-26(24)33-25(22)13-19/h2-9,12-15H,10-11H2,1H3,(H,31,32,33).
What are the key properties of 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 459.47 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 157374386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).