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

C26H26Cl2FN3O — CID 126695292

IUPAC3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H26Cl2FN3O/c27-24-11-10-23(18-25(24)28)32(19-20-6-8-21(29)9-7-20)13-12-26(33)31-16-14-30(15-17-31)22-4-2-1-3-5-22/h1-11,18H,12-17,19H2
InChIKeyTXGCKWIJWKUIRH-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.88
Rot. Bonds7

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

3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 126695292) has the molecular formula C26H26Cl2FN3O and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID126695292
Molecular FormulaC26H26Cl2FN3O
Molecular Weight486.42 g/mol
Exact Mass485.14
IUPAC Name3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H26Cl2FN3O/c27-24-11-10-23(18-25(24)28)32(19-20-6-8-21(29)9-7-20)13-12-26(33)31-16-14-30(15-17-31)22-4-2-1-3-5-22/h1-11,18H,12-17,19H2
InChIKeyTXGCKWIJWKUIRH-UHFFFAOYSA-N
XLogP5.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(propan-2-yl)amino]-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027223
N-benzyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 113118231
N-(2-chlorophenyl)-2-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-methylamino]acetamide
CID 34209125
N-(4-ethylphenyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113125379
N-(4-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1134605
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-(furan-2-ylmethyl)amino]propan-1-one
CID 3599715
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368273
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 28589502

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 126695292) is 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CCN(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is TXGCKWIJWKUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O/c27-24-11-10-23(18-25(24)28)32(19-20-6-8-21(29)9-7-20)13-12-26(33)31-16-14-30(15-17-31)22-4-2-1-3-5-22/h1-11,18H,12-17,19H2.
What are the key properties of 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 486.42 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 126695292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).