cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H19F2NO4 — CID 124614733

IUPACcis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](C(=O)NCCOc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H19F2NO4/c17-13-5-4-12(9-14(13)18)23-7-6-19-15(20)10-2-1-3-11(8-10)16(21)22/h4-5,9-11H,1-3,6-8H2,(H,19,20)(H,21,22)/t10-,11+/m1/s1
InChIKeyXJAVQGLYOGDJGZ-MNOVXSKESA-N
MW327.33 g/mol
LogP2.35
Rot. Bonds6

About cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124614733) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124614733
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namecis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H](C(=O)NCCOc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H19F2NO4/c17-13-5-4-12(9-14(13)18)23-7-6-19-15(20)10-2-1-3-11(8-10)16(21)22/h4-5,9-11H,1-3,6-8H2,(H,19,20)(H,21,22)/t10-,11+/m1/s1
InChIKeyXJAVQGLYOGDJGZ-MNOVXSKESA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125154161
(2S,4S)-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631586
N-[2-(3,4-difluorophenoxy)ethyl]piperidine-3-carboxamide
CID 119320549
(3S)-3-N-[2-(3,4-difluorophenoxy)ethyl]piperidine-1,3-dicarboxamide
CID 95614768
trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552893
cis-(1S,3R)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552892
N-[2-(3,4-difluorophenoxy)ethyl]azepane-1-carboxamide
CID 112976355
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]cyclobutanecarboxamide
CID 111102858
3-[2-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63790115
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
1-[2-(4-chloro-3-fluorophenoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122016449
N-(2-phenoxyethyl)cyclohexanecarboxamide
CID 2298971

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 124614733) is cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H](C(=O)NCCOc2ccc(F)c(F)c2)C1.
What is the InChIKey of cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XJAVQGLYOGDJGZ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-13-5-4-12(9-14(13)18)23-7-6-19-15(20)10-2-1-3-11(8-10)16(21)22/h4-5,9-11H,1-3,6-8H2,(H,19,20)(H,21,22)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[2-(3,4-difluorophenoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124614733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).