N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

C25H27FN2O4 — CID 55699824

IUPACN-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(C=CC(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C25H27FN2O4/c1-3-16-32-22-10-8-18(17-23(22)31-2)9-11-24(29)27-19-12-14-28(15-13-19)25(30)20-6-4-5-7-21(20)26/h3-11,17,19H,1,12-16H2,2H3,(H,27,29)
InChIKeyNNMHAANQEYUNCT-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.83
Rot. Bonds8

About N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide

N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 55699824) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
PubChem CID55699824
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC NameN-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
SMILESC=CCOc1ccc(C=CC(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1OC
InChIInChI=1S/C25H27FN2O4/c1-3-16-32-22-10-8-18(17-23(22)31-2)9-11-24(29)27-19-12-14-28(15-13-19)25(30)20-6-4-5-7-21(20)26/h3-11,17,19H,1,12-16H2,2H3,(H,27,29)
InChIKeyNNMHAANQEYUNCT-UHFFFAOYSA-N
XLogP3.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55700165
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566449
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 43913692
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
(E)-N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19171796
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
N-benzyl-1-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 38062485
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
tert-butyl N-[1-(3-methoxy-4-prop-2-enoxybenzoyl)piperidin-4-yl]carbamate
CID 55736625
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 51181791

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The IUPAC name of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide (CID 55699824) is N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1ccc(C=CC(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1OC.
What is the InChIKey of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
The InChIKey is NNMHAANQEYUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-3-16-32-22-10-8-18(17-23(22)31-2)9-11-24(29)27-19-12-14-28(15-13-19)25(30)20-6-4-5-7-21(20)26/h3-11,17,19H,1,12-16H2,2H3,(H,27,29).
What are the key properties of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide?
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 438.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55699824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).