2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide

C22H21F3N2O3 — CID 175486601

IUPAC2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccc(C(F)(F)F)c3)cc2c1C(=O)NC1CCNC1
InChIInChI=1S/C22H21F3N2O3/c1-13-20(21(28)27-16-7-8-26-11-16)18-10-17(5-6-19(18)30-13)29-12-14-3-2-4-15(9-14)22(23,24)25/h2-6,9-10,16,26H,7-8,11-12H2,1H3,(H,27,28)
InChIKeyCYXJFVJRIXAWQG-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.43
Rot. Bonds5

About 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide

2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide (PubChem CID 175486601) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide
PubChem CID175486601
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3cccc(C(F)(F)F)c3)cc2c1C(=O)NC1CCNC1
InChIInChI=1S/C22H21F3N2O3/c1-13-20(21(28)27-16-7-8-26-11-16)18-10-17(5-6-19(18)30-13)29-12-14-3-2-4-15(9-14)22(23,24)25/h2-6,9-10,16,26H,7-8,11-12H2,1H3,(H,27,28)
InChIKeyCYXJFVJRIXAWQG-UHFFFAOYSA-N
XLogP4.43
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethanol;methylazanide;2-methyl-5-phenylmethoxy-N-pyrrolidin-3-yl-1-benzofuran-3-carboxamide;uranium
CID 163379362
5-[(2,3-difluorophenyl)methoxy]-2-methyl-N-[(3S)-pyrrolidin-3-yl]-1-benzofuran-3-carboxamide
CID 163379483
ethane;2-methyl-N-pyrrolidin-3-yl-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]-1-benzofuran-3-carboxamide
CID 163380526
5-[(2-fluorophenyl)methoxy]-2-methyl-N-[(3S)-pyrrolidin-3-yl]-1-benzofuran-3-carboxamide
CID 163379508
2-methyl-N-[(3R)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-1-benzofuran-3-carboxamide
CID 163379593
2-methyl-N-[(3S)-pyrrolidin-3-yl]-5-[1-[2-(trifluoromethyl)phenyl]propoxy]-1-benzofuran-3-carboxamide
CID 163379675
2-methyl-N-(oxetan-3-yl)-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379359
N-(1-ethylpiperidin-4-yl)-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379581
(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 163379337
(1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 170426835
tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163379519
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide (CID 175486601) is 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3cccc(C(F)(F)F)c3)cc2c1C(=O)NC1CCNC1.
What is the InChIKey of 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide?
The InChIKey is CYXJFVJRIXAWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-13-20(21(28)27-16-7-8-26-11-16)18-10-17(5-6-19(18)30-13)29-12-14-3-2-4-15(9-14)22(23,24)25/h2-6,9-10,16,26H,7-8,11-12H2,1H3,(H,27,28).
What are the key properties of 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide?
2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 175486601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).