N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide

C23H25FN2O4 — CID 108935704

IUPACN-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H25FN2O4/c1-29-20-9-6-17(15-21(20)30-2)23(28)25-19-11-13-26(14-12-19)22(27)10-5-16-3-7-18(24)8-4-16/h3-10,15,19H,11-14H2,1-2H3,(H,25,28)/b10-5+
InChIKeyFUKYFYMNIPGHGH-BJMVGYQFSA-N
MW412.46 g/mol
LogP3.28
Rot. Bonds6

About N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide

N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide (PubChem CID 108935704) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
PubChem CID108935704
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC NameN-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H25FN2O4/c1-29-20-9-6-17(15-21(20)30-2)23(28)25-19-11-13-26(14-12-19)22(27)10-5-16-3-7-18(24)8-4-16/h3-10,15,19H,11-14H2,1-2H3,(H,25,28)/b10-5+
InChIKeyFUKYFYMNIPGHGH-BJMVGYQFSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935670
N-[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935740
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559154
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 34424345
N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200234
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55749638
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3,4-dimethoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 5017279
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-3-fluorobenzamide
CID 108557453

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide (CID 108935704) is N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide?
The InChIKey is FUKYFYMNIPGHGH-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-29-20-9-6-17(15-21(20)30-2)23(28)25-19-11-13-26(14-12-19)22(27)10-5-16-3-7-18(24)8-4-16/h3-10,15,19H,11-14H2,1-2H3,(H,25,28)/b10-5+.
What are the key properties of N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide?
N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide has a molecular weight of 412.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 108935704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).