1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one

C21H30ClFN2O — CID 141447139

IUPAC1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
SMILESNc1cc(F)c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C21H30ClFN2O/c22-18-12-17(19(23)13-20(18)24)21(26)7-6-15-8-10-25(11-9-15)14-16-4-2-1-3-5-16/h12-13,15-16H,1-11,14,24H2
InChIKeySKRHLMWNDMUQPR-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.32
Rot. Bonds6

About 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one

1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one (PubChem CID 141447139) has the molecular formula C21H30ClFN2O and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
PubChem CID141447139
Molecular FormulaC21H30ClFN2O
Molecular Weight380.94 g/mol
Exact Mass380.20
IUPAC Name1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
SMILESNc1cc(F)c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc1Cl
InChIInChI=1S/C21H30ClFN2O/c22-18-12-17(19(23)13-20(18)24)21(26)7-6-15-8-10-25(11-9-15)14-16-4-2-1-3-5-16/h12-13,15-16H,1-11,14,24H2
InChIKeySKRHLMWNDMUQPR-UHFFFAOYSA-N
XLogP5.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(2-methylcyclohexyl)methyl]piperidin-4-yl]propan-1-one
CID 118734515
1-(7-chloro-1H-indol-5-yl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one
CID 155517675
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
CID 19081962
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
CID 19081841
3-cyclohexyl-1-(2-fluoro-5-methylphenyl)propan-1-one
CID 114970802
1-(5-bromo-2-fluorophenyl)-3-cyclopentylpropan-1-one
CID 115784576
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
4-amino-5-chloro-N-[1-(cyclohexylmethyl)-3-methylpiperidin-4-yl]-2-methoxybenzamide
CID 15572448
2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625493
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propan-1-one
CID 162645279
1-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-[1-[3-(4-fluorophenyl)propyl]piperidin-4-yl]propan-1-one
CID 10411961
3-cyclopentyl-1-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 146007743

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one (CID 141447139) is 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one is Nc1cc(F)c(C(=O)CCC2CCN(CC3CCCCC3)CC2)cc1Cl.
What is the InChIKey of 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one?
The InChIKey is SKRHLMWNDMUQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClFN2O/c22-18-12-17(19(23)13-20(18)24)21(26)7-6-15-8-10-25(11-9-15)14-16-4-2-1-3-5-16/h12-13,15-16H,1-11,14,24H2.
What are the key properties of 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one?
1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one has a molecular weight of 380.94 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-chloro-2-fluorophenyl)-3-[1-(cyclohexylmethyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 141447139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).