3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one

C28H31ClFN3O — CID 127032511

IUPAC3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCCc1cc(N(CCC(=O)N2CCN(c3ccccc3)CC2)Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C28H31ClFN3O/c1-2-23-20-26(12-13-27(23)29)33(21-22-8-10-24(30)11-9-22)15-14-28(34)32-18-16-31(17-19-32)25-6-4-3-5-7-25/h3-13,20H,2,14-19,21H2,1H3
InChIKeyUTQBECFUCRZFSZ-UHFFFAOYSA-N
MW480.03 g/mol
LogP5.79
Rot. Bonds8

About 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one

3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 127032511) has the molecular formula C28H31ClFN3O and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID127032511
Molecular FormulaC28H31ClFN3O
Molecular Weight480.03 g/mol
Exact Mass479.21
IUPAC Name3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCCc1cc(N(CCC(=O)N2CCN(c3ccccc3)CC2)Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C28H31ClFN3O/c1-2-23-20-26(12-13-27(23)29)33(21-22-8-10-24(30)11-9-22)15-14-28(34)32-18-16-31(17-19-32)25-6-4-3-5-7-25/h3-13,20H,2,14-19,21H2,1H3
InChIKeyUTQBECFUCRZFSZ-UHFFFAOYSA-N
XLogP5.79
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 127032511) is 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one is CCc1cc(N(CCC(=O)N2CCN(c3ccccc3)CC2)Cc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is UTQBECFUCRZFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O/c1-2-23-20-26(12-13-27(23)29)33(21-22-8-10-24(30)11-9-22)15-14-28(34)32-18-16-31(17-19-32)25-6-4-3-5-7-25/h3-13,20H,2,14-19,21H2,1H3.
What are the key properties of 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 480.03 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-ethyl-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 127032511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).