(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride

C24H33ClF2N2O — CID 86758548

IUPAC(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@@H](C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C.Cl
InChIInChI=1S/C24H32F2N2O.ClH/c1-17(2)16-23(28(3)4)24(29)27-15-5-6-22(18-7-11-20(25)12-8-18)19-9-13-21(26)14-10-19;/h7-14,17,22-23H,5-6,15-16H2,1-4H3,(H,27,29);1H/t23-;/m0./s1
InChIKeyIQJPLLZRJOOABZ-BQAIUKQQSA-N
MW438.99 g/mol
LogP5.39
Rot. Bonds10

About (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride

(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride (PubChem CID 86758548) has the molecular formula C24H33ClF2N2O and a molecular weight of 438.99 g/mol. Its IUPAC name is (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride
PubChem CID86758548
Molecular FormulaC24H33ClF2N2O
Molecular Weight438.99 g/mol
Exact Mass438.22
IUPAC Name(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@@H](C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C.Cl
InChIInChI=1S/C24H32F2N2O.ClH/c1-17(2)16-23(28(3)4)24(29)27-15-5-6-22(18-7-11-20(25)12-8-18)19-9-13-21(26)14-10-19;/h7-14,17,22-23H,5-6,15-16H2,1-4H3,(H,27,29);1H/t23-;/m0./s1
InChIKeyIQJPLLZRJOOABZ-BQAIUKQQSA-N
XLogP5.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.99
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide
CID 54556865
tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 23388433
N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide
CID 23388428
N-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 18418742
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide
CID 59913952
N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 54304940
N-[4,4-bis(4-fluorophenyl)butyl]-2-(methylamino)acetamide
CID 18418681
N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide
CID 18418760
N-(2-aminoethyl)-2-(dimethylamino)-4-methylpentanamide
CID 170685872
[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
CID 18418754
1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea
CID 159537469
N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 60794877

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride (CID 86758548) is (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride is CC(C)C[C@@H](C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C.Cl.
What is the InChIKey of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride?
The InChIKey is IQJPLLZRJOOABZ-BQAIUKQQSA-N. The full InChI is InChI=1S/C24H32F2N2O.ClH/c1-17(2)16-23(28(3)4)24(29)27-15-5-6-22(18-7-11-20(25)12-8-18)19-9-13-21(26)14-10-19;/h7-14,17,22-23H,5-6,15-16H2,1-4H3,(H,27,29);1H/t23-;/m0./s1.
What are the key properties of (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride?
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride has a molecular weight of 438.99 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 86758548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).