benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate

C26H33FN4O4 — CID 69315476

IUPACbenzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate
SMILESNc1cc(F)ccc1N1CCC(NC(=O)C2(NC(=O)OCc3ccccc3)CCCCC2)C(O)C1
InChIInChI=1S/C26H33FN4O4/c27-19-9-10-22(20(28)15-19)31-14-11-21(23(32)16-31)29-24(33)26(12-5-2-6-13-26)30-25(34)35-17-18-7-3-1-4-8-18/h1,3-4,7-10,15,21,23,32H,2,5-6,11-14,16-17,28H2,(H,29,33)(H,30,34)
InChIKeyPYBYSJQZZIXYRL-UHFFFAOYSA-N
MW484.57 g/mol
LogP3.09
Rot. Bonds6

About benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate

benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate (PubChem CID 69315476) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate
PubChem CID69315476
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Namebenzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate
SMILESNc1cc(F)ccc1N1CCC(NC(=O)C2(NC(=O)OCc3ccccc3)CCCCC2)C(O)C1
InChIInChI=1S/C26H33FN4O4/c27-19-9-10-22(20(28)15-19)31-14-11-21(23(32)16-31)29-24(33)26(12-5-2-6-13-26)30-25(34)35-17-18-7-3-1-4-8-18/h1,3-4,7-10,15,21,23,32H,2,5-6,11-14,16-17,28H2,(H,29,33)(H,30,34)
InChIKeyPYBYSJQZZIXYRL-UHFFFAOYSA-N
XLogP3.09
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-[(3-hydroxypiperidin-4-yl)carbamoyl]cyclohexyl]carbamate;hydrochloride
CID 69314997
[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 118296358
methyl (2S)-2-[[1-(phenylmethoxycarbonylamino)cycloheptanecarbonyl]amino]propanoate
CID 10690938
benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
benzyl N-[1-(1-hydroxyhexan-2-ylcarbamoyl)cyclohexyl]carbamate
CID 74341660
(2S)-3-methyl-2-[[1-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]amino]butanoic acid
CID 24740123
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 178191921
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
benzyl N-[1-[(3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]carbamate
CID 74341663
benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 170249315
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate (CID 69315476) is benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate is Nc1cc(F)ccc1N1CCC(NC(=O)C2(NC(=O)OCc3ccccc3)CCCCC2)C(O)C1.
What is the InChIKey of benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate?
The InChIKey is PYBYSJQZZIXYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c27-19-9-10-22(20(28)15-19)31-14-11-21(23(32)16-31)29-24(33)26(12-5-2-6-13-26)30-25(34)35-17-18-7-3-1-4-8-18/h1,3-4,7-10,15,21,23,32H,2,5-6,11-14,16-17,28H2,(H,29,33)(H,30,34).
What are the key properties of benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate?
benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate has a molecular weight of 484.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[1-(2-amino-4-fluorophenyl)-3-hydroxypiperidin-4-yl]carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 69315476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).