(E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C23H27ClFN3O2 — CID 58683680

IUPAC(E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(N)cc1Cl
InChIInChI=1S/C23H27ClFN3O2/c1-3-30-22-12-18(21(26)13-20(22)24)6-9-23(29)28-11-10-27(14-16(28)2)15-17-4-7-19(25)8-5-17/h4-9,12-13,16H,3,10-11,14-15,26H2,1-2H3/b9-6+/t16-/m1/s1
InChIKeyBTLBJTIQAFLTTL-YXMGTMDOSA-N
MW431.94 g/mol
LogP4.21
Rot. Bonds6

About (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 58683680) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID58683680
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name(E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(N)cc1Cl
InChIInChI=1S/C23H27ClFN3O2/c1-3-30-22-12-18(21(26)13-20(22)24)6-9-23(29)28-11-10-27(14-16(28)2)15-17-4-7-19(25)8-5-17/h4-9,12-13,16H,3,10-11,14-15,26H2,1-2H3/b9-6+/t16-/m1/s1
InChIKeyBTLBJTIQAFLTTL-YXMGTMDOSA-N
XLogP4.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 58683680) is (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(N)cc1Cl.
What is the InChIKey of (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is BTLBJTIQAFLTTL-YXMGTMDOSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-3-30-22-12-18(21(26)13-20(22)24)6-9-23(29)28-11-10-27(14-16(28)2)15-17-4-7-19(25)8-5-17/h4-9,12-13,16H,3,10-11,14-15,26H2,1-2H3/b9-6+/t16-/m1/s1.
What are the key properties of (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 431.94 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-4-chloro-5-ethoxyphenyl)-1-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 58683680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).