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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide

C24H19F4N5O3 — CID 121265866

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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C24H19F4N5O3/c1-35-19-8-14(33-18-10-36-9-15(18)21-22(33)23(29)31-11-30-21)3-5-17(19)32-20(34)7-12-6-13(24(26,27)28)2-4-16(12)25/h2-6,8,11H,7,9-10H2,1H3,(H,32,34)(H2,29,30,31)
InChIKeyZIASABZDAQUPIP-UHFFFAOYSA-N
MW501.44 g/mol
LogP4.38
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)-2-methoxyphenyl]-2-[2-fluoro-5-(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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 121265866) has the molecular formula C24H19F4N5O3 and a molecular weight of 501.44 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)-2-methoxyphenyl]-2-[2-fluoro-5-(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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide
PubChem CID121265866
Molecular FormulaC24H19F4N5O3
Molecular Weight501.44 g/mol
Exact Mass501.14
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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C24H19F4N5O3/c1-35-19-8-14(33-18-10-36-9-15(18)21-22(33)23(29)31-11-30-21)3-5-17(19)32-20(34)7-12-6-13(24(26,27)28)2-4-16(12)25/h2-6,8,11H,7,9-10H2,1H3,(H,32,34)(H2,29,30,31)
InChIKeyZIASABZDAQUPIP-UHFFFAOYSA-N
XLogP4.38
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 54.38
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)-2-methoxyphenyl]-2-[2-fluoro-5-(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)-2-methoxyphenyl]-2-[2-fluoro-5-(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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide (CID 121265866) 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)-2-methoxyphenyl]-2-[2-fluoro-5-(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)-2-methoxyphenyl]-2-[2-fluoro-5-(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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide is COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cc(C(F)(F)F)ccc1F.
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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZIASABZDAQUPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3/c1-35-19-8-14(33-18-10-36-9-15(18)21-22(33)23(29)31-11-30-21)3-5-17(19)32-20(34)7-12-6-13(24(26,27)28)2-4-16(12)25/h2-6,8,11H,7,9-10H2,1H3,(H,32,34)(H2,29,30,31).
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)-2-methoxyphenyl]-2-[2-fluoro-5-(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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 501.44 g/mol, XLogP of 4.38, 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)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 121265866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).