[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid

C26H32F2N2O3 — CID 18418754

IUPAC[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(CC1CCCCC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H32F2N2O3/c27-21-12-8-19(9-13-21)23(20-10-14-22(28)15-11-20)7-4-16-29-25(31)24(30-26(32)33)17-18-5-2-1-3-6-18/h8-15,18,23-24,30H,1-7,16-17H2,(H,29,31)(H,32,33)
InChIKeyTZPZWBPYVQNDAT-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.60
Rot. Bonds10

About [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid

[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 18418754) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
PubChem CID18418754
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Name[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
SMILESO=C(O)NC(CC1CCCCC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H32F2N2O3/c27-21-12-8-19(9-13-21)23(20-10-14-22(28)15-11-20)7-4-16-29-25(31)24(30-26(32)33)17-18-5-2-1-3-6-18/h8-15,18,23-24,30H,1-7,16-17H2,(H,29,31)(H,32,33)
InChIKeyTZPZWBPYVQNDAT-UHFFFAOYSA-N
XLogP5.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4,4-bis(4-fluorophenyl)butyl]-2-(cyclohexylmethylamino)-3-methylbutanamide
CID 18418760
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-[cyclohexyl(methyl)amino]-3-methylbutanamide
CID 59913952
N-[4,4-bis(4-fluorophenyl)butyl]-3-methyl-2-(propan-2-ylamino)butanamide
CID 18418742
N-[(2S)-1-[4,4-bis(4-fluorophenyl)butylamino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 54304940
N-[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 18421751
N-[4,4-bis(4-fluorophenyl)butyl]-2-(methylamino)acetamide
CID 18418681
[(2S)-1-[[(2R)-3-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-hydroxypropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid
CID 68839709
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide
CID 54556865
N-(3-cyclopentylpropyl)-3-(4-fluorophenyl)butanamide
CID 55923475
(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
3-cyclopentyl-N-(3-hydroxy-3-phenylpropyl)-2-methylpropanamide
CID 111471964

Frequently Asked Questions

What is the IUPAC name of [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid (CID 18418754) is [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid is O=C(O)NC(CC1CCCCC1)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is TZPZWBPYVQNDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c27-21-12-8-19(9-13-21)23(20-10-14-22(28)15-11-20)7-4-16-29-25(31)24(30-26(32)33)17-18-5-2-1-3-6-18/h8-15,18,23-24,30H,1-7,16-17H2,(H,29,31)(H,32,33).
What are the key properties of [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid?
[1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 458.55 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4,4-bis(4-fluorophenyl)butylamino]-3-cyclohexyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 18418754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).