N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide

C16H18F3N3O2 — CID 166240629

IUPACN-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide
SMILESCOC(CC(=O)N(Cc1ccccc1)Cc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c1-24-14(16(17,18)19)9-15(23)22(11-13-7-8-20-21-13)10-12-5-3-2-4-6-12/h2-8,14H,9-11H2,1H3,(H,20,21)
InChIKeyZBSRBNICXWJUAW-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.91
Rot. Bonds7

About N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide

N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide (PubChem CID 166240629) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide.

Molecular Properties

Compound NameN-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide
PubChem CID166240629
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC NameN-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide
SMILESCOC(CC(=O)N(Cc1ccccc1)Cc1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C16H18F3N3O2/c1-24-14(16(17,18)19)9-15(23)22(11-13-7-8-20-21-13)10-12-5-3-2-4-6-12/h2-8,14H,9-11H2,1H3,(H,20,21)
InChIKeyZBSRBNICXWJUAW-UHFFFAOYSA-N
XLogP2.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-benzyl-2-methoxy-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 97061659
(2R)-N-benzyl-2-phenylmethoxy-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 95157473
N-benzyl-N-(1H-pyrazol-5-ylmethyl)oxirane-2-carboxamide
CID 154879911
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
N-benzyl-2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-N-(1H-pyrazol-5-ylmethyl)acetamide
CID 167831282
4-amino-N-benzyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 81075244
3-amino-N-benzyl-N-(2,2-dimethylpropyl)butanamide
CID 119774602
(3R)-N,N-dibenzyl-3-(methoxymethoxy)hex-5-enamide
CID 50900870
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-(2,2,2-trifluoroethyl)acetamide
CID 18194956
benzyl-(2-bromo-2-methoxyethyl)carbamic acid
CID 68692716
3-(aminomethyl)-N,N-dibenzylpentanamide
CID 130162934
4-amino-N-benzyl-3-methoxy-N-(2-phenylethyl)butanamide;hydrochloride
CID 120586577

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide?
The IUPAC name of N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide (CID 166240629) is N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide.
What is the SMILES notation for N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide?
The canonical SMILES for N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide is COC(CC(=O)N(Cc1ccccc1)Cc1ccn[nH]1)C(F)(F)F.
What is the InChIKey of N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide?
The InChIKey is ZBSRBNICXWJUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-24-14(16(17,18)19)9-15(23)22(11-13-7-8-20-21-13)10-12-5-3-2-4-6-12/h2-8,14H,9-11H2,1H3,(H,20,21).
What are the key properties of N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide?
N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide has a molecular weight of 341.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,4,4-trifluoro-3-methoxy-N-(1H-pyrazol-5-ylmethyl)butanamide is sourced from PubChem (CID 166240629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).