2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide

C24H19ClF3N5O — CID 121265521

IUPAC2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)c(Cl)c5)cc4)c12)CCC3
InChIInChI=1S/C24H19ClF3N5O/c25-18-11-14(6-9-17(18)24(26,27)28)32-20(34)10-13-4-7-15(8-5-13)33-19-3-1-2-16(19)21-22(33)23(29)31-12-30-21/h4-9,11-12H,1-3,10H2,(H,32,34)(H2,29,30,31)
InChIKeyIHGGFXZNPMGOLE-UHFFFAOYSA-N
MW485.90 g/mol
LogP5.34
Rot. Bonds4

About 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 121265521) has the molecular formula C24H19ClF3N5O and a molecular weight of 485.90 g/mol. Its IUPAC name is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID121265521
Molecular FormulaC24H19ClF3N5O
Molecular Weight485.90 g/mol
Exact Mass485.12
IUPAC Name2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESNc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)c(Cl)c5)cc4)c12)CCC3
InChIInChI=1S/C24H19ClF3N5O/c25-18-11-14(6-9-17(18)24(26,27)28)32-20(34)10-13-4-7-15(8-5-13)33-19-3-1-2-16(19)21-22(33)23(29)31-12-30-21/h4-9,11-12H,1-3,10H2,(H,32,34)(H2,29,30,31)
InChIKeyIHGGFXZNPMGOLE-UHFFFAOYSA-N
XLogP5.34
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

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CID 71452012
US9187480, N-{1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}-2-cyclopentylacetamide
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1-[4-[8-Amino-3-(1-methylcyclopropyl)imidazo[1,5-a]pyrazin-1-yl]-3-chlorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
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CID 16009200
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CID 20912561
N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-2-(2-chlorophenyl)acetamide
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Hdac-IN-45
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N-(3-(1-(6-chloropyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)-4-methylphenyl)-3-(trifluoromethyl)benzamide
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N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(4-fluorophenyl)acetamide
CID 121265502
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-(3,4-dichlorophenyl)acetamide
CID 121265506

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 121265521) is 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide is Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)c(Cl)c5)cc4)c12)CCC3.
What is the InChIKey of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IHGGFXZNPMGOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5O/c25-18-11-14(6-9-17(18)24(26,27)28)32-20(34)10-13-4-7-15(8-5-13)33-19-3-1-2-16(19)21-22(33)23(29)31-12-30-21/h4-9,11-12H,1-3,10H2,(H,32,34)(H2,29,30,31).
What are the key properties of 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide?
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 485.90 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[3-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 121265521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).