(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide

C27H27F2N3O3 — CID 39471393

IUPAC(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O3/c28-22-7-3-20(4-8-22)27(21-5-9-23(29)10-6-21)32-17-15-31(16-18-32)26(34)13-14-30-25(33)12-11-24-2-1-19-35-24/h1-12,19,27H,13-18H2,(H,30,33)/b12-11+
InChIKeyWLZYYSYUJVMHHT-VAWYXSNFSA-N
MW479.53 g/mol
LogP4.01
Rot. Bonds8

About (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 39471393) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID39471393
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O3/c28-22-7-3-20(4-8-22)27(21-5-9-23(29)10-6-21)32-17-15-31(16-18-32)26(34)13-14-30-25(33)12-11-24-2-1-19-35-24/h1-12,19,27H,13-18H2,(H,30,33)/b12-11+
InChIKeyWLZYYSYUJVMHHT-VAWYXSNFSA-N
XLogP4.01
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.01
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

3-(4-fluorophenyl)-3-[1-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoyl]piperidin-4-yl]propanoic acid
CID 91641497
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 4945698
(E)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(furan-2-yl)prop-2-enamide
CID 7721839
(E)-N-[2-(4-fluorophenyl)ethyl]-3-(furan-2-yl)prop-2-enamide
CID 7700192
(E)-N-[3-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39440498
(E)-N-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide
CID 39567549
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 55659778
2,6-difluoro-N-[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 56789002
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31605288
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]furan-3-carboxamide
CID 46429322
(E)-3-(furan-2-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43389898

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide (CID 39471393) is (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NCCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is WLZYYSYUJVMHHT-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c28-22-7-3-20(4-8-22)27(21-5-9-23(29)10-6-21)32-17-15-31(16-18-32)26(34)13-14-30-25(33)12-11-24-2-1-19-35-24/h1-12,19,27H,13-18H2,(H,30,33)/b12-11+.
What are the key properties of (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 479.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 39471393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).