(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide

C32H34F2N4O2 — CID 171683981

IUPAC(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(C(=O)N3CCC(c4ccc(NC(=O)/C=C/c5ccc(F)cc5F)cc4)CC3)cc2)CC1
InChIInChI=1S/C32H34F2N4O2/c1-36-18-20-37(21-19-36)29-11-5-26(6-12-29)32(40)38-16-14-24(15-17-38)23-3-9-28(10-4-23)35-31(39)13-7-25-2-8-27(33)22-30(25)34/h2-13,22,24H,14-21H2,1H3,(H,35,39)/b13-7+
InChIKeySMXDPYRQRSNQBH-NTUHNPAUSA-N
MW544.65 g/mol
LogP5.39
Rot. Bonds6

About (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide

(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide (PubChem CID 171683981) has the molecular formula C32H34F2N4O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide
PubChem CID171683981
Molecular FormulaC32H34F2N4O2
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(C(=O)N3CCC(c4ccc(NC(=O)/C=C/c5ccc(F)cc5F)cc4)CC3)cc2)CC1
InChIInChI=1S/C32H34F2N4O2/c1-36-18-20-37(21-19-36)29-11-5-26(6-12-29)32(40)38-16-14-24(15-17-38)23-3-9-28(10-4-23)35-31(39)13-7-25-2-8-27(33)22-30(25)34/h2-13,22,24H,14-21H2,1H3,(H,35,39)/b13-7+
InChIKeySMXDPYRQRSNQBH-NTUHNPAUSA-N
XLogP5.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.39
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

(E)-3-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857317
(E)-3-(2-chlorophenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763700
(E)-3-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857760
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
CID 163230013
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 108763760
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]urea
CID 46697484
(E)-N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17111640
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
(E)-3-(furan-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 66485469
(E)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1491042
1-N-(4-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109142764

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide (CID 171683981) is (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide is CN1CCN(c2ccc(C(=O)N3CCC(c4ccc(NC(=O)/C=C/c5ccc(F)cc5F)cc4)CC3)cc2)CC1.
What is the InChIKey of (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is SMXDPYRQRSNQBH-NTUHNPAUSA-N. The full InChI is InChI=1S/C32H34F2N4O2/c1-36-18-20-37(21-19-36)29-11-5-26(6-12-29)32(40)38-16-14-24(15-17-38)23-3-9-28(10-4-23)35-31(39)13-7-25-2-8-27(33)22-30(25)34/h2-13,22,24H,14-21H2,1H3,(H,35,39)/b13-7+.
What are the key properties of (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide?
(E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 544.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluorophenyl)-N-[4-[1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 171683981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).