N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid

C21H25F4N3O3 — CID 166181285

IUPACN-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(NC(=O)CC(C)NC(C)c2ccncc2F)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O.C2HF3O2/c1-12-6-5-7-18(14(12)3)23-19(24)10-13(2)22-15(4)16-8-9-21-11-17(16)20;3-2(4,5)1(6)7/h5-9,11,13,15,22H,10H2,1-4H3,(H,23,24);(H,6,7)
InChIKeyYRSCBMKSTTWWMN-UHFFFAOYSA-N
MW443.44 g/mol
LogP4.54
Rot. Bonds6

About N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid

N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 166181285) has the molecular formula C21H25F4N3O3 and a molecular weight of 443.44 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid
PubChem CID166181285
Molecular FormulaC21H25F4N3O3
Molecular Weight443.44 g/mol
Exact Mass443.18
IUPAC NameN-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(NC(=O)CC(C)NC(C)c2ccncc2F)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O.C2HF3O2/c1-12-6-5-7-18(14(12)3)23-19(24)10-13(2)22-15(4)16-8-9-21-11-17(16)20;3-2(4,5)1(6)7/h5-9,11,13,15,22H,10H2,1-4H3,(H,23,24);(H,6,7)
InChIKeyYRSCBMKSTTWWMN-UHFFFAOYSA-N
XLogP4.54
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(2,3-dimethylphenyl)-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]butanamide
CID 97232167
N-(2,3-dimethylphenyl)-4,4,4-trifluoro-3-(nitromethyl)butanamide
CID 163852937
(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
(3S)-N-(2,3-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92707983
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
(3S)-3-[(3,5-diethyl-1,2-oxazol-4-yl)methylamino]-N-(2,3-dimethylphenyl)butanamide
CID 97323529
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
N'-tert-butyl-N-(2,3-dimethylphenyl)propanediamide
CID 108951456
3-(4-aminophenyl)-N-(2,3-dimethylphenyl)butanamide
CID 104502050
N-(2,3-dimethylphenyl)-2-[2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]anilino]acetamide
CID 97259841
N-(2,3-dimethylphenyl)-2-[2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]acetamide
CID 97259840

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid (CID 166181285) is N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid is Cc1cccc(NC(=O)CC(C)NC(C)c2ccncc2F)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YRSCBMKSTTWWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.C2HF3O2/c1-12-6-5-7-18(14(12)3)23-19(24)10-13(2)22-15(4)16-8-9-21-11-17(16)20;3-2(4,5)1(6)7/h5-9,11,13,15,22H,10H2,1-4H3,(H,23,24);(H,6,7).
What are the key properties of N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid?
N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-[1-(3-fluoro-4-pyridinyl)ethylamino]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166181285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).