tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

C28H38F2N2O3 — CID 23388433

IUPACtert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38F2N2O3/c1-19(2)18-25(32(6)27(34)35-28(3,4)5)26(33)31-17-7-8-24(20-9-13-22(29)14-10-20)21-11-15-23(30)16-12-21/h9-16,19,24-25H,7-8,17-18H2,1-6H3,(H,31,33)
InChIKeyOLDYLQFCFVIBQK-UHFFFAOYSA-N
MW488.62 g/mol
LogP6.27
Rot. Bonds10

About tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 23388433) has the molecular formula C28H38F2N2O3 and a molecular weight of 488.62 g/mol. Its IUPAC name is tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID23388433
Molecular FormulaC28H38F2N2O3
Molecular Weight488.62 g/mol
Exact Mass488.29
IUPAC Nametert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C28H38F2N2O3/c1-19(2)18-25(32(6)27(34)35-28(3,4)5)26(33)31-17-7-8-24(20-9-13-22(29)14-10-20)21-11-15-23(30)16-12-21/h9-16,19,24-25H,7-8,17-18H2,1-6H3,(H,31,33)
InChIKeyOLDYLQFCFVIBQK-UHFFFAOYSA-N
XLogP6.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride
CID 86758548
N-[4,4-bis(4-fluorophenyl)butyl]-4-methyl-2-[methyl(oxan-4-yl)amino]pentanamide
CID 23388428
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
tert-butyl N-[1-(4-fluorophenyl)-2-hydroxyethyl]-N-methylcarbamate
CID 116860960
N-[4,4-bis(4-fluorophenyl)butyl]-2-(methylamino)acetamide
CID 18418681
N-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 18418742
tert-butyl N-[2-amino-1-(4-fluorophenyl)ethyl]-N-methylcarbamate
CID 82023502
(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
tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide
CID 18418760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate (CID 23388433) is tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is CC(C)CC(C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is OLDYLQFCFVIBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O3/c1-19(2)18-25(32(6)27(34)35-28(3,4)5)26(33)31-17-7-8-24(20-9-13-22(29)14-10-20)21-11-15-23(30)16-12-21/h9-16,19,24-25H,7-8,17-18H2,1-6H3,(H,31,33).
What are the key properties of tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 488.62 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 23388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).