4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid

C15H17F2NO3 — CID 107411339

IUPAC4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
SMILESCC1CCC(CNC(=O)c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C15H17F2NO3/c1-8-2-3-9(4-8)7-18-14(19)10-5-12(16)13(17)6-11(10)15(20)21/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyDPYLVMZIBHURTO-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.83
Rot. Bonds4

About 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid

4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid (PubChem CID 107411339) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
PubChem CID107411339
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
SMILESCC1CCC(CNC(=O)c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C15H17F2NO3/c1-8-2-3-9(4-8)7-18-14(19)10-5-12(16)13(17)6-11(10)15(20)21/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)(H,20,21)
InChIKeyDPYLVMZIBHURTO-UHFFFAOYSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid
CID 106120281
4,5-difluoro-2-[(2-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107416687
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414962
5-fluoro-2-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414704
2-amino-4,5-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 106118792
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107414978
2-fluoro-3-methyl-N-[(3-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 107412478
2-fluoro-N-[(3-methylcyclopentyl)methyl]pyridine-4-carboxamide
CID 107412485
6-fluoro-N-[(3-methylcyclopentyl)methyl]pyridine-2-carboxamide
CID 107412464
4-chloro-N-[(3-chlorocyclopentyl)methyl]-2,5-difluorobenzamide
CID 114146975
4-hydrazinyl-2-methyl-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107415330
2-amino-5-methoxy-N-[(3-methylcyclopentyl)methyl]benzamide
CID 107410964

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid (CID 107411339) is 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid is CC1CCC(CNC(=O)c2cc(F)c(F)cc2C(=O)O)C1.
What is the InChIKey of 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid?
The InChIKey is DPYLVMZIBHURTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-8-2-3-9(4-8)7-18-14(19)10-5-12(16)13(17)6-11(10)15(20)21/h5-6,8-9H,2-4,7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid?
4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 107411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).