[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

C23H22F3N3O2 — CID 51129035

IUPAC[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCCc4cc(OC(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C23H22F3N3O2/c1-15-12-16(2)29(27-15)14-17-5-7-18(8-6-17)22(30)28-11-3-4-19-13-20(9-10-21(19)28)31-23(24,25)26/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyRQQGLAVQRLLLRL-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.04
Rot. Bonds4

About [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 51129035) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID51129035
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3CCCc4cc(OC(F)(F)F)ccc43)cc2)n1
InChIInChI=1S/C23H22F3N3O2/c1-15-12-16(2)29(27-15)14-17-5-7-18(8-6-17)22(30)28-11-3-4-19-13-20(9-10-21(19)28)31-23(24,25)26/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyRQQGLAVQRLLLRL-UHFFFAOYSA-N
XLogP5.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 51129035) is [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is Cc1cc(C)n(Cc2ccc(C(=O)N3CCCc4cc(OC(F)(F)F)ccc43)cc2)n1.
What is the InChIKey of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is RQQGLAVQRLLLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-15-12-16(2)29(27-15)14-17-5-7-18(8-6-17)22(30)28-11-3-4-19-13-20(9-10-21(19)28)31-23(24,25)26/h5-10,12-13H,3-4,11,14H2,1-2H3.
What are the key properties of [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 429.44 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 51129035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).