4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C16H19ClF2N2O3S — CID 122085114

IUPAC4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1SCC(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19ClF2N2O3S/c17-11-2-1-3-12(14(11)25-8-13(18)19)21-16(24)20-10-6-4-9(5-7-10)15(22)23/h1-3,9-10,13H,4-8H2,(H,22,23)(H2,20,21,24)
InChIKeyUTWYEFYXIZHHRI-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.46
Rot. Bonds6

About 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122085114) has the molecular formula C16H19ClF2N2O3S and a molecular weight of 392.86 g/mol. Its IUPAC name is 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122085114
Molecular FormulaC16H19ClF2N2O3S
Molecular Weight392.86 g/mol
Exact Mass392.08
IUPAC Name4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cccc(Cl)c1SCC(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19ClF2N2O3S/c17-11-2-1-3-12(14(11)25-8-13(18)19)21-16(24)20-10-6-4-9(5-7-10)15(22)23/h1-3,9-10,13H,4-8H2,(H,22,23)(H2,20,21,24)
InChIKeyUTWYEFYXIZHHRI-UHFFFAOYSA-N
XLogP4.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976292
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086897
4-[(2,3-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61209411
N-[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]-2-(methylamino)acetamide
CID 119795086
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
4-[[6-(2,2-difluoroethoxy)-2-pyridinyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122090044
4-[[3-(dimethylamino)-2-methylphenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122088906
4-[[2-(2-fluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122094575
4-[(4-bromo-2-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092526
4-[[2-chloro-5-(propanoylamino)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076486
4-[[cyclopropyl-(2,6-dichlorophenyl)methyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122014713
4-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61182622

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122085114) is 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(Nc1cccc(Cl)c1SCC(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is UTWYEFYXIZHHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2O3S/c17-11-2-1-3-12(14(11)25-8-13(18)19)21-16(24)20-10-6-4-9(5-7-10)15(22)23/h1-3,9-10,13H,4-8H2,(H,22,23)(H2,20,21,24).
What are the key properties of 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 392.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-2-(2,2-difluoroethylsulfanyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122085114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).