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

C14H15F2NO4 — CID 106120281

IUPAC4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)NCC1CCC(O)C1
InChIInChI=1S/C14H15F2NO4/c15-11-4-9(10(14(20)21)5-12(11)16)13(19)17-6-7-1-2-8(18)3-7/h4-5,7-8,18H,1-3,6H2,(H,17,19)(H,20,21)
InChIKeyPNVFYIMGTKFLMS-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.55
Rot. Bonds4

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

4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid (PubChem CID 106120281) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid
PubChem CID106120281
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)NCC1CCC(O)C1
InChIInChI=1S/C14H15F2NO4/c15-11-4-9(10(14(20)21)5-12(11)16)13(19)17-6-7-1-2-8(18)3-7/h4-5,7-8,18H,1-3,6H2,(H,17,19)(H,20,21)
InChIKeyPNVFYIMGTKFLMS-UHFFFAOYSA-N
XLogP1.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4,5-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 106118792
4,5-difluoro-2-[(3-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107411339
3,4-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279934
3-amino-2,5-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 106118728
2-amino-4-fluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 114145929
4,5-difluoro-2-[(2-methylcyclopentyl)methylcarbamoyl]benzoic acid
CID 107416687
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
CID 106137573
4-chloro-2-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691203
5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
5-bromo-2-chloro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103280349
2-hydroxy-N-[(3-hydroxycyclopentyl)methyl]-5-methylbenzamide
CID 103279879
4-bromo-2-chloro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279853

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid (CID 106120281) is 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid is O=C(O)c1cc(F)c(F)cc1C(=O)NCC1CCC(O)C1.
What is the InChIKey of 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid?
The InChIKey is PNVFYIMGTKFLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-11-4-9(10(14(20)21)5-12(11)16)13(19)17-6-7-1-2-8(18)3-7/h4-5,7-8,18H,1-3,6H2,(H,17,19)(H,20,21).
What are the key properties of 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid?
4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid has a molecular weight of 299.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 106120281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).