4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C16H18F4N2O4 — CID 122075338

IUPAC4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1OCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18F4N2O4/c17-10-3-6-13(26-8-16(18,19)20)12(7-10)22-15(25)21-11-4-1-9(2-5-11)14(23)24/h3,6-7,9,11H,1-2,4-5,8H2,(H,23,24)(H2,21,22,25)
InChIKeyZADXBONEMCHPQF-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.53
Rot. Bonds5

About 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122075338) has the molecular formula C16H18F4N2O4 and a molecular weight of 378.32 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122075338
Molecular FormulaC16H18F4N2O4
Molecular Weight378.32 g/mol
Exact Mass378.12
IUPAC Name4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(F)ccc1OCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18F4N2O4/c17-10-3-6-13(26-8-16(18,19)20)12(7-10)22-15(25)21-11-4-1-9(2-5-11)14(23)24/h3,6-7,9,11H,1-2,4-5,8H2,(H,23,24)(H2,21,22,25)
InChIKeyZADXBONEMCHPQF-UHFFFAOYSA-N
XLogP3.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079192
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622
4-[[4-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122075157
3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]cyclopentane-1-carboxamide
CID 119702540
4-[[2-(2-fluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094575
4-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122079533
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086897
1-cyclopropyl-3-[5-fluoro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95334266
3-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119702541
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043354
cis-(1S,3R)-3-[[2-(2,4-difluorophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675579
1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 71975002

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122075338) is 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cc(F)ccc1OCC(F)(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZADXBONEMCHPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F4N2O4/c17-10-3-6-13(26-8-16(18,19)20)12(7-10)22-15(25)21-11-4-1-9(2-5-11)14(23)24/h3,6-7,9,11H,1-2,4-5,8H2,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 378.32 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122075338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).