(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

C20H18F3NO2 — CID 84563478

IUPAC(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H18F3NO2/c21-15-3-1-2-14(12-15)4-7-20(25)24-10-8-16(9-11-24)26-17-5-6-18(22)19(23)13-17/h1-7,12-13,16H,8-11H2/b7-4+
InChIKeyINEVROBGFFESQL-QPJJXVBHSA-N
MW361.36 g/mol
LogP4.19
Rot. Bonds4

About (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one

(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 84563478) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
PubChem CID84563478
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCC(Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H18F3NO2/c21-15-3-1-2-14(12-15)4-7-20(25)24-10-8-16(9-11-24)26-17-5-6-18(22)19(23)13-17/h1-7,12-13,16H,8-11H2/b7-4+
InChIKeyINEVROBGFFESQL-QPJJXVBHSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 84561773
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 84561806
(E)-1-[4-[4-(3-fluorophenyl)phenoxy]piperidin-1-yl]-3-[4-fluoro-3-[4-(1-prop-2-enoylpiperidin-4-yl)oxyphenyl]phenyl]prop-2-en-1-one
CID 155463554
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
3-(3-fluorophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 73010756
(E)-3-(3-fluorophenyl)-1-[4-[3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 30726225
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 126467188
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 26345083
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3,4-difluorophenyl)methanone
CID 84561785
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
N-[1-[3-(3-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-N-methylethanesulfonamide
CID 72689495

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one (CID 84563478) is (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCC(Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is INEVROBGFFESQL-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H18F3NO2/c21-15-3-1-2-14(12-15)4-7-20(25)24-10-8-16(9-11-24)26-17-5-6-18(22)19(23)13-17/h1-7,12-13,16H,8-11H2/b7-4+.
What are the key properties of (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 361.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 84563478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).