N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

C28H38F2N4O2 — CID 54304940

IUPACN-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H38F2N4O2/c1-20(2)19-26(32-28(36)34-17-15-33(3)16-18-34)27(35)31-14-4-5-25(21-6-10-23(29)11-7-21)22-8-12-24(30)13-9-22/h6-13,20,25-26H,4-5,14-19H2,1-3H3,(H,31,35)(H,32,36)/t26-/m0/s1
InChIKeySGVGLQGAFNEITD-SANMLTNESA-N
MW500.63 g/mol
LogP4.36
Rot. Bonds10

About N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 54304940) has the molecular formula C28H38F2N4O2 and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID54304940
Molecular FormulaC28H38F2N4O2
Molecular Weight500.63 g/mol
Exact Mass500.30
IUPAC NameN-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H38F2N4O2/c1-20(2)19-26(32-28(36)34-17-15-33(3)16-18-34)27(35)31-14-4-5-25(21-6-10-23(29)11-7-21)22-8-12-24(30)13-9-22/h6-13,20,25-26H,4-5,14-19H2,1-3H3,(H,31,35)(H,32,36)/t26-/m0/s1
InChIKeySGVGLQGAFNEITD-SANMLTNESA-N
XLogP4.36
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 18186669
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide
CID 54556865
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride
CID 86758548
[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
CID 18418754
N-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 18418742
N-ethyl-4-[4-(4-fluorophenyl)-5-methylhexyl]piperazine-1-carboxamide
CID 70381560
4-(4,4-diphenylbutyl)-N-ethylpiperazine-1-carboxamide
CID 157300457
4-[2-[bis(4-fluorophenyl)methylamino]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 23371536
N-ethyl-4-[4-(4-fluorophenyl)-4-hydroxybutyl]piperazine-1-carboxamide;hydrochloride
CID 70382435
N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide
CID 23388428
tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 23388433

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (CID 54304940) is N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is SGVGLQGAFNEITD-SANMLTNESA-N. The full InChI is InChI=1S/C28H38F2N4O2/c1-20(2)19-26(32-28(36)34-17-15-33(3)16-18-34)27(35)31-14-4-5-25(21-6-10-23(29)11-7-21)22-8-12-24(30)13-9-22/h6-13,20,25-26H,4-5,14-19H2,1-3H3,(H,31,35)(H,32,36)/t26-/m0/s1.
What are the key properties of N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 54304940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).