(2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C16H16F3N3O2 — CID 124612285

IUPAC(2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(Cc1cn(C)nc1C(F)(F)F)C(=O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C16H16F3N3O2/c1-21(8-11-9-22(2)20-14(11)16(17,18)19)15(23)13-7-10-5-3-4-6-12(10)24-13/h3-6,9,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyMQMRFQZBXIFXMK-ZDUSSCGKSA-N
MW339.32 g/mol
LogP2.40
Rot. Bonds3

About (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 124612285) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID124612285
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCN(Cc1cn(C)nc1C(F)(F)F)C(=O)[C@@H]1Cc2ccccc2O1
InChIInChI=1S/C16H16F3N3O2/c1-21(8-11-9-22(2)20-14(11)16(17,18)19)15(23)13-7-10-5-3-4-6-12(10)24-13/h3-6,9,13H,7-8H2,1-2H3/t13-/m0/s1
InChIKeyMQMRFQZBXIFXMK-ZDUSSCGKSA-N
XLogP2.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 38274296
(2R)-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51925066
trans-(1R,2R)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 138008737
(2R)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 124686153
(2S)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9085002
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
(2S,3S)-2-amino-N,3-dimethyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]pentanamide
CID 97341719
N-benzyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698818
N-cyclopentyl-N-ethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 134060952
N-methyl-N-(4-oxocyclohexyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 79120299
N-methyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 70774862
2-[2,3-dihydro-1-benzofuran-2-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 55123678

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 124612285) is (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is CN(Cc1cn(C)nc1C(F)(F)F)C(=O)[C@@H]1Cc2ccccc2O1.
What is the InChIKey of (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is MQMRFQZBXIFXMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-21(8-11-9-22(2)20-14(11)16(17,18)19)15(23)13-7-10-5-3-4-6-12(10)24-13/h3-6,9,13H,7-8H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 339.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 124612285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).