benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate

C26H33F2NO2 — CID 90048504

IUPACbenzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate
SMILESCCCC(C[C@H](NC(=O)OCc1ccccc1)C1CCCC(F)(F)C1)c1ccccc1
InChIInChI=1S/C26H33F2NO2/c1-2-10-22(21-13-7-4-8-14-21)17-24(23-15-9-16-26(27,28)18-23)29-25(30)31-19-20-11-5-3-6-12-20/h3-8,11-14,22-24H,2,9-10,15-19H2,1H3,(H,29,30)/t22?,23?,24-/m0/s1
InChIKeyMGHWYCNCJZGXSP-VHYCJAOWSA-N
MW429.55 g/mol
LogP7.08
Rot. Bonds9

About benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate

benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate (PubChem CID 90048504) has the molecular formula C26H33F2NO2 and a molecular weight of 429.55 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate
PubChem CID90048504
Molecular FormulaC26H33F2NO2
Molecular Weight429.55 g/mol
Exact Mass429.25
IUPAC Namebenzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate
SMILESCCCC(C[C@H](NC(=O)OCc1ccccc1)C1CCCC(F)(F)C1)c1ccccc1
InChIInChI=1S/C26H33F2NO2/c1-2-10-22(21-13-7-4-8-14-21)17-24(23-15-9-16-26(27,28)18-23)29-25(30)31-19-20-11-5-3-6-12-20/h3-8,11-14,22-24H,2,9-10,15-19H2,1H3,(H,29,30)/t22?,23?,24-/m0/s1
InChIKeyMGHWYCNCJZGXSP-VHYCJAOWSA-N
XLogP7.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(phenylmethoxycarbonylaminomethyl)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 165470610
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
3-(3-methylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103695947
benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
methyl 2-[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)ethyl]amino]acetate
CID 66684480
benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
CID 59716955
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate (CID 90048504) is benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate is CCCC(C[C@H](NC(=O)OCc1ccccc1)C1CCCC(F)(F)C1)c1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate?
The InChIKey is MGHWYCNCJZGXSP-VHYCJAOWSA-N. The full InChI is InChI=1S/C26H33F2NO2/c1-2-10-22(21-13-7-4-8-14-21)17-24(23-15-9-16-26(27,28)18-23)29-25(30)31-19-20-11-5-3-6-12-20/h3-8,11-14,22-24H,2,9-10,15-19H2,1H3,(H,29,30)/t22?,23?,24-/m0/s1.
What are the key properties of benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate?
benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate has a molecular weight of 429.55 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-1-(3,3-difluorocyclohexyl)-3-phenylhexyl]carbamate is sourced from PubChem (CID 90048504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).