2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C26H16F6N4O — CID 87761144

IUPAC2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C26H16F6N4O/c1-14-5-7-18(36(24(37)26(30,31)32)17-4-2-3-16(10-17)25(27,28)29)11-20(14)15-6-8-19-21-12-33-13-34-23(21)35-22(19)9-15/h2-13H,1H3,(H,33,34,35)
InChIKeyQQXCKNLZMFSWKS-UHFFFAOYSA-N
MW514.43 g/mol
LogP7.33
Rot. Bonds3

About 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 87761144) has the molecular formula C26H16F6N4O and a molecular weight of 514.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID87761144
Molecular FormulaC26H16F6N4O
Molecular Weight514.43 g/mol
Exact Mass514.12
IUPAC Name2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N(C(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C26H16F6N4O/c1-14-5-7-18(36(24(37)26(30,31)32)17-4-2-3-16(10-17)25(27,28)29)11-20(14)15-6-8-19-21-12-33-13-34-23(21)35-22(19)9-15/h2-13H,1H3,(H,33,34,35)
InChIKeyQQXCKNLZMFSWKS-UHFFFAOYSA-N
XLogP7.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 157374386
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
1-[4-(3-amino-1H-indazol-4-yl)-2-fluorophenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 70893598
4-methyl-3-phenyl-N-[3-(trifluoromethyl)phenyl]benzohydrazide
CID 69272720
1-[4-(4-amino-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 154275423
N-isoquinolin-7-yl-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 68877581
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
1-methyl-2-(3-methylphenyl)-4-(trifluoromethyl)benzene
CID 91161720
N-[4-methyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 134271243
[5-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]hydrazine
CID 23459944

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 87761144) is 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(N(C(=O)C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1-c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QQXCKNLZMFSWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F6N4O/c1-14-5-7-18(36(24(37)26(30,31)32)17-4-2-3-16(10-17)25(27,28)29)11-20(14)15-6-8-19-21-12-33-13-34-23(21)35-22(19)9-15/h2-13H,1H3,(H,33,34,35).
What are the key properties of 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 514.43 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 87761144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).