(4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone

C21H16F5NO3 — CID 174899206

IUPAC(4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cc(OC(F)(F)F)c3occc3c2)cc1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H16F5NO3/c22-20(23)6-8-27(9-7-20)19(28)14-3-1-13(2-4-14)16-11-15-5-10-29-18(15)17(12-16)30-21(24,25)26/h1-5,10-12H,6-9H2
InChIKeyFHOOHKVPRLDSNF-UHFFFAOYSA-N
MW425.35 g/mol
LogP5.87
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone (PubChem CID 174899206) has the molecular formula C21H16F5NO3 and a molecular weight of 425.35 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone
PubChem CID174899206
Molecular FormulaC21H16F5NO3
Molecular Weight425.35 g/mol
Exact Mass425.11
IUPAC Name(4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cc(OC(F)(F)F)c3occc3c2)cc1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H16F5NO3/c22-20(23)6-8-27(9-7-20)19(28)14-3-1-13(2-4-14)16-11-15-5-10-29-18(15)17(12-16)30-21(24,25)26/h1-5,10-12H,6-9H2
InChIKeyFHOOHKVPRLDSNF-UHFFFAOYSA-N
XLogP5.87
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.35
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[3-fluoro-4-[7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone
CID 174898820
(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-methoxy-1-benzofuran-5-yl)phenyl]methanone
CID 159341232
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 137370895
(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
[4-[2-fluoro-3-(trifluoromethoxy)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 86274127
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
[4-[2-(2-aminoethyl)-7-(4-fluorophenyl)-1-benzofuran-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone;ethene
CID 145262537
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126601638
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-methylindol-2-yl]-methylcarbamic acid
CID 126601671

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone (CID 174899206) is (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone is O=C(c1ccc(-c2cc(OC(F)(F)F)c3occc3c2)cc1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone?
The InChIKey is FHOOHKVPRLDSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5NO3/c22-20(23)6-8-27(9-7-20)19(28)14-3-1-13(2-4-14)16-11-15-5-10-29-18(15)17(12-16)30-21(24,25)26/h1-5,10-12H,6-9H2.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone has a molecular weight of 425.35 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[4-[7-(trifluoromethoxy)-1-benzofuran-5-yl]phenyl]methanone is sourced from PubChem (CID 174899206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).