propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate

C16H19ClF2N2O3 — CID 118786429

IUPACpropan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)N2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H19ClF2N2O3/c1-10(2)24-14(22)11-3-4-12(17)13(9-11)20-15(23)21-7-5-16(18,19)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,20,23)
InChIKeyYGHDGXQLFPKXJK-UHFFFAOYSA-N
MW360.79 g/mol
LogP4.17
Rot. Bonds3

About propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate

propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate (PubChem CID 118786429) has the molecular formula C16H19ClF2N2O3 and a molecular weight of 360.79 g/mol. Its IUPAC name is propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate
PubChem CID118786429
Molecular FormulaC16H19ClF2N2O3
Molecular Weight360.79 g/mol
Exact Mass360.11
IUPAC Namepropan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(Cl)c(NC(=O)N2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H19ClF2N2O3/c1-10(2)24-14(22)11-3-4-12(17)13(9-11)20-15(23)21-7-5-16(18,19)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,20,23)
InChIKeyYGHDGXQLFPKXJK-UHFFFAOYSA-N
XLogP4.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.79
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepane-1-carbonylamino)-4-chlorobenzoic acid
CID 61188522
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
propan-2-yl 4-chloro-3-[[(2R)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]benzoate
CID 95046268
propan-2-yl 4-chloro-3-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]benzoate;hydrochloride
CID 154890569
N-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4,4-difluoropiperidine-1-carboxamide
CID 118766001
propan-2-yl 4-chloro-3-[[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]carbamoylamino]benzoate
CID 72883273
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
propan-2-yl 3-amino-4-chlorobenzoate;hydrochloride
CID 132648281
N-(5-bromo-2-chlorophenyl)piperidine-1-carboxamide
CID 112730281
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032
propan-2-yl 3-chloro-4-hydroxybenzoate
CID 60643108
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate (CID 118786429) is propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate is CC(C)OC(=O)c1ccc(Cl)c(NC(=O)N2CCC(F)(F)CC2)c1.
What is the InChIKey of propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate?
The InChIKey is YGHDGXQLFPKXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF2N2O3/c1-10(2)24-14(22)11-3-4-12(17)13(9-11)20-15(23)21-7-5-16(18,19)6-8-21/h3-4,9-10H,5-8H2,1-2H3,(H,20,23).
What are the key properties of propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate?
propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate has a molecular weight of 360.79 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-chloro-3-[(4,4-difluoropiperidine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 118786429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).