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

C24H20F3N5O3 — CID 121265514

IUPACN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H20F3N5O3/c1-34-19-7-2-13(8-17(19)24(25,26)27)9-20(33)31-14-3-5-15(6-4-14)32-18-11-35-10-16(18)21-22(32)23(28)30-12-29-21/h2-8,12H,9-11H2,1H3,(H,31,33)(H2,28,29,30)
InChIKeyYKEFSNXNJDNJQK-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.24
Rot. Bonds5

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

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 121265514) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide
PubChem CID121265514
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC NameN-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C(F)(F)F
InChIInChI=1S/C24H20F3N5O3/c1-34-19-7-2-13(8-17(19)24(25,26)27)9-20(33)31-14-3-5-15(6-4-14)32-18-11-35-10-16(18)21-22(32)23(28)30-12-29-21/h2-8,12H,9-11H2,1H3,(H,31,33)(H2,28,29,30)
InChIKeyYKEFSNXNJDNJQK-UHFFFAOYSA-N
XLogP4.24
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide (CID 121265514) is N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide is COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)COC4)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YKEFSNXNJDNJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-34-19-7-2-13(8-17(19)24(25,26)27)9-20(33)31-14-3-5-15(6-4-14)32-18-11-35-10-16(18)21-22(32)23(28)30-12-29-21/h2-8,12H,9-11H2,1H3,(H,31,33)(H2,28,29,30).
What are the key properties of N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide?
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 483.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 121265514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).