1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

C17H21F2NO3 — CID 120544257

IUPAC1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1cccc(F)c1F)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H21F2NO3/c18-13-6-4-5-12(15(13)19)7-8-14(21)20-11-17(16(22)23)9-2-1-3-10-17/h4-6H,1-3,7-11H2,(H,20,21)(H,22,23)
InChIKeyXPBMAODONSMESP-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.05
Rot. Bonds6

About 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid

1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544257) has the molecular formula C17H21F2NO3 and a molecular weight of 325.35 g/mol. Its IUPAC name is 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120544257
Molecular FormulaC17H21F2NO3
Molecular Weight325.35 g/mol
Exact Mass325.15
IUPAC Name1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCc1cccc(F)c1F)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H21F2NO3/c18-13-6-4-5-12(15(13)19)7-8-14(21)20-11-17(16(22)23)9-2-1-3-10-17/h4-6H,1-3,7-11H2,(H,20,21)(H,22,23)
InChIKeyXPBMAODONSMESP-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-difluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 111446162
3-(2,3-difluorophenyl)-N-[[(1S,2R)-2-hydroxy-1-methylcyclohexyl]methyl]propanamide
CID 95972468
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
1-[[[1-(2,6-difluorophenyl)cyclobutanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 122108599
1-[(3-pyridin-2-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435618
1-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432866
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[[(2-fluoro-6-hydroxybenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107013778
(2S)-3-[3-(2,3-difluorophenyl)propanoylamino]-2-methylpropanoic acid
CID 97324559
1-[[2-(2,3-difluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538773
1-[[(2-chloro-3-fluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435717

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 120544257) is 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is O=C(CCc1cccc(F)c1F)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XPBMAODONSMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c18-13-6-4-5-12(15(13)19)7-8-14(21)20-11-17(16(22)23)9-2-1-3-10-17/h4-6H,1-3,7-11H2,(H,20,21)(H,22,23).
What are the key properties of 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid?
1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,3-difluorophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).