(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone

C23H20F5N3O2 — CID 139452065

IUPAC(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone
SMILESC/N=C/c1oc2c(C(F)(F)F)cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2c1C
InChIInChI=1S/C23H20F5N3O2/c1-13-16-9-15(10-17(23(26,27)28)20(16)33-19(13)12-29-2)18-4-3-14(11-30-18)21(32)31-7-5-22(24,25)6-8-31/h3-4,9-12H,5-8H2,1-2H3/b29-12+
InChIKeyHORBMMDPYIXSOW-XKJRVUDJSA-N
MW465.42 g/mol
LogP5.74
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone

(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone (PubChem CID 139452065) has the molecular formula C23H20F5N3O2 and a molecular weight of 465.42 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone
PubChem CID139452065
Molecular FormulaC23H20F5N3O2
Molecular Weight465.42 g/mol
Exact Mass465.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone
SMILESC/N=C/c1oc2c(C(F)(F)F)cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2c1C
InChIInChI=1S/C23H20F5N3O2/c1-13-16-9-15(10-17(23(26,27)28)20(16)33-19(13)12-29-2)18-4-3-14(11-30-18)21(32)31-7-5-22(24,25)6-8-31/h3-4,9-12H,5-8H2,1-2H3/b29-12+
InChIKeyHORBMMDPYIXSOW-XKJRVUDJSA-N
XLogP5.74
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 121428261
[5-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenyl]furan-2-yl]-methylcarbamic acid
CID 126602336
(2E,4E)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]-7-imino-4-methyl-7-(methylideneamino)hepta-2,4-dienamide
CID 123394141
(4,4-difluoropiperidin-1-yl)-[6-(2-methyl-7-pyridin-4-yl-1-benzofuran-5-yl)-3-pyridinyl]methanone
CID 123753317
(4,4-difluoropiperidin-1-yl)-[6-(3-ethylphenyl)-3-pyridinyl]methanone
CID 123839744
[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl] N-methylcarbamate
CID 175226575
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]-(3-methylpyrrolidin-1-yl)methanone;ethane
CID 144770591
[6-[4-[5-(aminomethyl)furan-2-yl]-3,5-bis(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602330
4,4-difluoropiperidine-1-carbaldehyde;2-[5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-1-benzofuran-2-yl]ethanol
CID 144770671
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-1-benzofuran-3-yl]methyl]prop-2-enamide
CID 123442317
[6-[4-[5-(aminomethyl)furan-2-yl]-3-(trifluoromethyl)phenyl]-3-pyridinyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602355

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone (CID 139452065) is (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone is C/N=C/c1oc2c(C(F)(F)F)cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc2c1C.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?
The InChIKey is HORBMMDPYIXSOW-XKJRVUDJSA-N. The full InChI is InChI=1S/C23H20F5N3O2/c1-13-16-9-15(10-17(23(26,27)28)20(16)33-19(13)12-29-2)18-4-3-14(11-30-18)21(32)31-7-5-22(24,25)6-8-31/h3-4,9-12H,5-8H2,1-2H3/b29-12+.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone?
(4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone has a molecular weight of 465.42 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[6-[3-methyl-2-(methyliminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 139452065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).