4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

C22H23F3N4O — CID 46538948

IUPAC4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C22H23F3N4O/c1-14-13-17(19-20(27-14)29-12-4-2-3-5-18(29)28-19)21(30)26-11-10-15-6-8-16(9-7-15)22(23,24)25/h6-9,13H,2-5,10-12H2,1H3,(H,26,30)
InChIKeyQEWHQXBXUIXOPG-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.46
Rot. Bonds4

About 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide

4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (PubChem CID 46538948) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
PubChem CID46538948
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
SMILESCc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C22H23F3N4O/c1-14-13-17(19-20(27-14)29-12-4-2-3-5-18(29)28-19)21(30)26-11-10-15-6-8-16(9-7-15)22(23,24)25/h6-9,13H,2-5,10-12H2,1H3,(H,26,30)
InChIKeyQEWHQXBXUIXOPG-UHFFFAOYSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide with MolForge

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46604113
4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46549855
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CID 60521795
N-[2-(diethylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 48503776
4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55725700
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 97311083
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46417236
N-(1,3-benzothiazol-2-ylmethyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 36652880
methyl 2-methyl-2-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]butanoate
CID 51129857
4-methyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55781363
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55554817
4-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 24672512

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The IUPAC name of 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide (CID 46538948) is 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)c2nc3n(c2n1)CCCCC3.
What is the InChIKey of 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
The InChIKey is QEWHQXBXUIXOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-14-13-17(19-20(27-14)29-12-4-2-3-5-18(29)28-19)21(30)26-11-10-15-6-8-16(9-7-15)22(23,24)25/h6-9,13H,2-5,10-12H2,1H3,(H,26,30).
What are the key properties of 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide?
4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide is sourced from PubChem (CID 46538948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).