N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid

C24H27F3N4O3 — CID 166208671

IUPACN-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)CC(C)NCc2ccc(-c3ccn[nH]3)cc2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O.C2HF3O2/c1-15-4-9-20(16(2)12-15)25-22(27)13-17(3)23-14-18-5-7-19(8-6-18)21-10-11-24-26-21;3-2(4,5)1(6)7/h4-12,17,23H,13-14H2,1-3H3,(H,24,26)(H,25,27);(H,6,7)
InChIKeyRWXVKBJJJRLCEP-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.83
Rot. Bonds7

About N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid

N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 166208671) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid
PubChem CID166208671
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC NameN-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)CC(C)NCc2ccc(-c3ccn[nH]3)cc2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O.C2HF3O2/c1-15-4-9-20(16(2)12-15)25-22(27)13-17(3)23-14-18-5-7-19(8-6-18)21-10-11-24-26-21;3-2(4,5)1(6)7/h4-12,17,23H,13-14H2,1-3H3,(H,24,26)(H,25,27);(H,6,7)
InChIKeyRWXVKBJJJRLCEP-UHFFFAOYSA-N
XLogP4.83
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide
CID 166208672
4-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pentan-2-amine
CID 61241748
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(3S)-N-(2,4-dimethylphenyl)-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethylamino)butanamide
CID 97230768
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506
(3R)-N-(2,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708020
N-(2,4-dimethylphenyl)-2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanamide
CID 167992360
N-[4-methyl-2-[3-(1H-pyrazol-5-yl)phenyl]phenyl]propanamide
CID 29084327
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
3-amino-3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 64677992
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
N-(2,4-dimethylphenyl)-3-[(1,1-dioxothiolan-2-yl)methylamino]butanamide
CID 75471432

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid (CID 166208671) is N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)CC(C)NCc2ccc(-c3ccn[nH]3)cc2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RWXVKBJJJRLCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O.C2HF3O2/c1-15-4-9-20(16(2)12-15)25-22(27)13-17(3)23-14-18-5-7-19(8-6-18)21-10-11-24-26-21;3-2(4,5)1(6)7/h4-12,17,23H,13-14H2,1-3H3,(H,24,26)(H,25,27);(H,6,7).
What are the key properties of N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid?
N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 476.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166208671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).