3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid

C25H38F2N2O3 — CID 68988444

IUPAC3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCCCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)NC)C2)c(F)c1F
InChIInChI=1S/C25H38F2N2O3/c1-3-4-5-6-7-8-9-10-11-18-12-13-19(22(27)21(18)26)17-29-20-14-15-25(16-20,24(31)32)23(30)28-2/h12-13,20,29H,3-11,14-17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyVRSWWYHLIPOFEI-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.11
Rot. Bonds14

About 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid

3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 68988444) has the molecular formula C25H38F2N2O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID68988444
Molecular FormulaC25H38F2N2O3
Molecular Weight452.59 g/mol
Exact Mass452.29
IUPAC Name3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESCCCCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)NC)C2)c(F)c1F
InChIInChI=1S/C25H38F2N2O3/c1-3-4-5-6-7-8-9-10-11-18-12-13-19(22(27)21(18)26)17-29-20-14-15-25(16-20,24(31)32)23(30)28-2/h12-13,20,29H,3-11,14-17H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyVRSWWYHLIPOFEI-UHFFFAOYSA-N
XLogP5.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
CID 68991887
3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid
CID 68988484
3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid
CID 68992596
3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid
CID 68991774
3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid
CID 11583006
4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 68988402
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
2,3-difluoro-4-hexylphenol
CID 19910978
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202
1-[(3-chloro-4-decoxyphenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid;1-[(4-decyl-2,3-difluorophenyl)methyl]-4-ethoxycarbonylpiperidine-4-carboxylic acid
CID 158255845
2-(2-fluoro-3-pentylphenyl)acetic acid
CID 78325101
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703

Frequently Asked Questions

What is the IUPAC name of 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid (CID 68988444) is 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid is CCCCCCCCCCc1ccc(CNC2CCC(C(=O)O)(C(=O)NC)C2)c(F)c1F.
What is the InChIKey of 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is VRSWWYHLIPOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2N2O3/c1-3-4-5-6-7-8-9-10-11-18-12-13-19(22(27)21(18)26)17-29-20-14-15-25(16-20,24(31)32)23(30)28-2/h12-13,20,29H,3-11,14-17H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid?
3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 452.59 g/mol, XLogP of 5.11, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 68988444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).