(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide

C22H23F3N4O — CID 9436914

IUPAC(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H23F3N4O/c1-13-17(14(2)29(27-13)16-8-6-5-7-9-16)12-28(4)15(3)22(30)26-19-11-10-18(23)20(24)21(19)25/h5-11,15H,12H2,1-4H3,(H,26,30)/t15-/m0/s1
InChIKeyMEQVEYCFTYDJOT-HNNXBMFYSA-N
MW416.45 g/mol
LogP4.37
Rot. Bonds6

About (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide

(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 9436914) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID9436914
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C22H23F3N4O/c1-13-17(14(2)29(27-13)16-8-6-5-7-9-16)12-28(4)15(3)22(30)26-19-11-10-18(23)20(24)21(19)25/h5-11,15H,12H2,1-4H3,(H,26,30)/t15-/m0/s1
InChIKeyMEQVEYCFTYDJOT-HNNXBMFYSA-N
XLogP4.37
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
(2S)-N-carbamoyl-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 8993657
(2S)-N-(4-acetylphenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436816
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-prop-2-ynylpropanamide
CID 78842642
(2R)-N-(4-cyanophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanamide
CID 9436928
2-[[(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 41135568
(2R)-2-[methyl(2-phenoxyethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 8797312
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 51922677
(2S)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9102269
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418
(2R)-2-[(3-chlorophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9251072
1-[(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoyl]imidazolidin-2-one
CID 8993801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide (CID 9436914) is (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)[C@@H](C)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is MEQVEYCFTYDJOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-13-17(14(2)29(27-13)16-8-6-5-7-9-16)12-28(4)15(3)22(30)26-19-11-10-18(23)20(24)21(19)25/h5-11,15H,12H2,1-4H3,(H,26,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 416.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 9436914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).