N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C25H29ClFN3O3 — CID 10096420

IUPACN-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
InChIInChI=1S/C25H29ClFN3O3/c1-4-33-24-13-20(23(14-22(24)26)28-18(3)31)7-10-25(32)30-12-11-29(15-17(30)2)16-19-5-8-21(27)9-6-19/h5-10,13-14,17H,4,11-12,15-16H2,1-3H3,(H,28,31)/b10-7+/t17-/m1/s1
InChIKeyDFEHALWAKUXBPW-PYUISTEWSA-N
MW473.98 g/mol
LogP4.58
Rot. Bonds7

About N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 10096420) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID10096420
Molecular FormulaC25H29ClFN3O3
Molecular Weight473.98 g/mol
Exact Mass473.19
IUPAC NameN-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
InChIInChI=1S/C25H29ClFN3O3/c1-4-33-24-13-20(23(14-22(24)26)28-18(3)31)7-10-25(32)30-12-11-29(15-17(30)2)16-19-5-8-21(27)9-6-19/h5-10,13-14,17H,4,11-12,15-16H2,1-3H3,(H,28,31)/b10-7+/t17-/m1/s1
InChIKeyDFEHALWAKUXBPW-PYUISTEWSA-N
XLogP4.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 54.58
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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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 10096420) is N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl.
What is the InChIKey of N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is DFEHALWAKUXBPW-PYUISTEWSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-4-33-24-13-20(23(14-22(24)26)28-18(3)31)7-10-25(32)30-12-11-29(15-17(30)2)16-19-5-8-21(27)9-6-19/h5-10,13-14,17H,4,11-12,15-16H2,1-3H3,(H,28,31)/b10-7+/t17-/m1/s1.
What are the key properties of N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 473.98 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-ethoxy-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 10096420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).