N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C24H20F3N5O3 — CID 129271537

IUPACN-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(=O)N2
InChIInChI=1S/C24H20F3N5O3/c1-13-2-3-16(30-22(33)14-4-5-28-20(9-14)24(25,26)27)10-17(13)15-8-18-21(29-11-15)31-23(34)19-12-35-7-6-32(18)19/h2-5,8-11,19H,6-7,12H2,1H3,(H,30,33)(H,29,31,34)
InChIKeyKXXVTZMVCMKMNG-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.88
Rot. Bonds3

About N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129271537) has the molecular formula C24H20F3N5O3 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129271537
Molecular FormulaC24H20F3N5O3
Molecular Weight483.45 g/mol
Exact Mass483.15
IUPAC NameN-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(=O)N2
InChIInChI=1S/C24H20F3N5O3/c1-13-2-3-16(30-22(33)14-4-5-28-20(9-14)24(25,26)27)10-17(13)15-8-18-21(29-11-15)31-23(34)19-12-35-7-6-32(18)19/h2-5,8-11,19H,6-7,12H2,1H3,(H,30,33)(H,29,31,34)
InChIKeyKXXVTZMVCMKMNG-UHFFFAOYSA-N
XLogP3.88
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129271537) is N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc2c(c1)N1CCOCC1C(=O)N2.
What is the InChIKey of N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is KXXVTZMVCMKMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3/c1-13-2-3-16(30-22(33)14-4-5-28-20(9-14)24(25,26)27)10-17(13)15-8-18-21(29-11-15)31-23(34)19-12-35-7-6-32(18)19/h2-5,8-11,19H,6-7,12H2,1H3,(H,30,33)(H,29,31,34).
What are the key properties of N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(9-oxo-12-oxa-1,6,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-4-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129271537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).