4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

C16H20ClFN2O3 — CID 122023644

IUPAC4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(F)c1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-20(9-10-2-7-13(17)14(18)8-10)16(23)19-12-5-3-11(4-6-12)15(21)22/h2,7-8,11-12H,3-6,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyIOSYSSMYKWCFSC-UHFFFAOYSA-N
MW342.80 g/mol
LogP3.26
Rot. Bonds4

About 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid

4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122023644) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122023644
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccc(Cl)c(F)c1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20ClFN2O3/c1-20(9-10-2-7-13(17)14(18)8-10)16(23)19-12-5-3-11(4-6-12)15(21)22/h2,7-8,11-12H,3-6,9H2,1H3,(H,19,23)(H,21,22)
InChIKeyIOSYSSMYKWCFSC-UHFFFAOYSA-N
XLogP3.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319397
1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
CID 62699468
4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024864
4-[[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61199226
2-[(4-chloro-3-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 107889838
(2S,4S)-N-[(4-chloro-3-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120640700
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-2-[(R)-methylsulfinyl]propyl]urea
CID 97328960
4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024270
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2R)-1-methylsulfonylpropan-2-yl]urea
CID 97248897
cis-(1R,3S)-3-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319508

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122023644) is 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is CN(Cc1ccc(Cl)c(F)c1)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IOSYSSMYKWCFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-20(9-10-2-7-13(17)14(18)8-10)16(23)19-12-5-3-11(4-6-12)15(21)22/h2,7-8,11-12H,3-6,9H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 342.80 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).