3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide

C17H19F2N3O3 — CID 125158642

IUPAC3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide
SMILESCc1nn(C(F)F)cc1-c1cccc(C(=O)NC[C@H]2COCCO2)c1
InChIInChI=1S/C17H19F2N3O3/c1-11-15(9-22(21-11)17(18)19)12-3-2-4-13(7-12)16(23)20-8-14-10-24-5-6-25-14/h2-4,7,9,14,17H,5-6,8,10H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyVYNLQSQOIPFZJE-AWEZNQCLSA-N
MW351.35 g/mol
LogP2.40
Rot. Bonds5

About 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide

3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide (PubChem CID 125158642) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide
PubChem CID125158642
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide
SMILESCc1nn(C(F)F)cc1-c1cccc(C(=O)NC[C@H]2COCCO2)c1
InChIInChI=1S/C17H19F2N3O3/c1-11-15(9-22(21-11)17(18)19)12-3-2-4-13(7-12)16(23)20-8-14-10-24-5-6-25-14/h2-4,7,9,14,17H,5-6,8,10H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyVYNLQSQOIPFZJE-AWEZNQCLSA-N
XLogP2.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 125162575
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 95861904
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
4-[1-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylpyrazol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 176905630
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
3-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)benzamide
CID 118792986
3-(1-methyltetrazol-5-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 75767622
3-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 110372204
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide?
The IUPAC name of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide (CID 125158642) is 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide?
The canonical SMILES for 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide is Cc1nn(C(F)F)cc1-c1cccc(C(=O)NC[C@H]2COCCO2)c1.
What is the InChIKey of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide?
The InChIKey is VYNLQSQOIPFZJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-11-15(9-22(21-11)17(18)19)12-3-2-4-13(7-12)16(23)20-8-14-10-24-5-6-25-14/h2-4,7,9,14,17H,5-6,8,10H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide?
3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide has a molecular weight of 351.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethyl)-3-methylpyrazol-4-yl]-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzamide is sourced from PubChem (CID 125158642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).