benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate

C27H33FN2O3 — CID 23590709

IUPACbenzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate
SMILESO=C(NC1CCCCC1C(=O)N1CCCC(Cc2ccc(F)cc2)C1)OCc1ccccc1
InChIInChI=1S/C27H33FN2O3/c28-23-14-12-20(13-15-23)17-22-9-6-16-30(18-22)26(31)24-10-4-5-11-25(24)29-27(32)33-19-21-7-2-1-3-8-21/h1-3,7-8,12-15,22,24-25H,4-6,9-11,16-19H2,(H,29,32)
InChIKeyGJGPEFYCEBUYFP-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.09
Rot. Bonds6

About benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate

benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate (PubChem CID 23590709) has the molecular formula C27H33FN2O3 and a molecular weight of 452.57 g/mol. Its IUPAC name is benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate
PubChem CID23590709
Molecular FormulaC27H33FN2O3
Molecular Weight452.57 g/mol
Exact Mass452.25
IUPAC Namebenzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate
SMILESO=C(NC1CCCCC1C(=O)N1CCCC(Cc2ccc(F)cc2)C1)OCc1ccccc1
InChIInChI=1S/C27H33FN2O3/c28-23-14-12-20(13-15-23)17-22-9-6-16-30(18-22)26(31)24-10-4-5-11-25(24)29-27(32)33-19-21-7-2-1-3-8-21/h1-3,7-8,12-15,22,24-25H,4-6,9-11,16-19H2,(H,29,32)
InChIKeyGJGPEFYCEBUYFP-UHFFFAOYSA-N
XLogP5.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R)-2-aminocyclohexyl]-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59102662
1-[2-(dimethylamino)ethyl]-3-[(1R,2R)-2-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]urea
CID 10113681
benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
CID 70078151
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-benzylpyrrolidin-1-yl]methanone
CID 124777626
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate (CID 23590709) is benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate is O=C(NC1CCCCC1C(=O)N1CCCC(Cc2ccc(F)cc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate?
The InChIKey is GJGPEFYCEBUYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3/c28-23-14-12-20(13-15-23)17-22-9-6-16-30(18-22)26(31)24-10-4-5-11-25(24)29-27(32)33-19-21-7-2-1-3-8-21/h1-3,7-8,12-15,22,24-25H,4-6,9-11,16-19H2,(H,29,32).
What are the key properties of benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate?
benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate has a molecular weight of 452.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclohexyl]carbamate is sourced from PubChem (CID 23590709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).