(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

C31H27ClFN3O4 — CID 17092833

IUPAC(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(F)cc4)o3)cc2)CC1
InChIInChI=1S/C31H27ClFN3O4/c1-39-29-13-4-22(32)20-27(29)31(38)36-18-16-35(17-19-36)25-9-7-24(8-10-25)34-30(37)15-12-26-11-14-28(40-26)21-2-5-23(33)6-3-21/h2-15,20H,16-19H2,1H3,(H,34,37)/b15-12+
InChIKeyCQOVLOBRTDXZJW-NTCAYCPXSA-N
MW560.03 g/mol
LogP6.36
Rot. Bonds7

About (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17092833) has the molecular formula C31H27ClFN3O4 and a molecular weight of 560.03 g/mol. Its IUPAC name is (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17092833
Molecular FormulaC31H27ClFN3O4
Molecular Weight560.03 g/mol
Exact Mass559.17
IUPAC Name(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(F)cc4)o3)cc2)CC1
InChIInChI=1S/C31H27ClFN3O4/c1-39-29-13-4-22(32)20-27(29)31(38)36-18-16-35(17-19-36)25-9-7-24(8-10-25)34-30(37)15-12-26-11-14-28(40-26)21-2-5-23(33)6-3-21/h2-15,20H,16-19H2,1H3,(H,34,37)/b15-12+
InChIKeyCQOVLOBRTDXZJW-NTCAYCPXSA-N
XLogP6.36
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 17092837
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4575677
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17092855
(E)-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 43913976
(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098746
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 17358594
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-(4-propanoylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17117974
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 17111967
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17335356
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]prop-2-enamide
CID 17317979

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide (CID 17092833) is (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccc(F)cc4)o3)cc2)CC1.
What is the InChIKey of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is CQOVLOBRTDXZJW-NTCAYCPXSA-N. The full InChI is InChI=1S/C31H27ClFN3O4/c1-39-29-13-4-22(32)20-27(29)31(38)36-18-16-35(17-19-36)25-9-7-24(8-10-25)34-30(37)15-12-26-11-14-28(40-26)21-2-5-23(33)6-3-21/h2-15,20H,16-19H2,1H3,(H,34,37)/b15-12+.
What are the key properties of (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 560.03 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17092833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).