4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid

C14H16F2N2O3 — CID 63859698

IUPAC4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
SMILESCC1CC1CN(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C14H16F2N2O3/c1-7-3-8(7)6-18(2)14(21)17-12-5-11(16)10(15)4-9(12)13(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVMACLJMPWOGCPI-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.78
Rot. Bonds4

About 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid

4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid (PubChem CID 63859698) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
PubChem CID63859698
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
SMILESCC1CC1CN(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C14H16F2N2O3/c1-7-3-8(7)6-18(2)14(21)17-12-5-11(16)10(15)4-9(12)13(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyVMACLJMPWOGCPI-UHFFFAOYSA-N
XLogP2.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63859708
2-fluoro-6-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63860051
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 62865574
3-methyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid
CID 63858814
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 63656160
4,5-dimethyl-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]thiophene-3-carboxylic acid
CID 63858985
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
4,5-difluoro-2-[(2-methyloxolan-3-yl)carbamoylamino]benzoic acid
CID 82728062
2-[[cyclopentylmethyl(methyl)carbamoyl]amino]-5-hydroxybenzoic acid
CID 63657376
4,5-difluoro-2-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 62865365
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-4-fluorobenzoic acid
CID 61199192

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid (CID 63859698) is 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid is CC1CC1CN(C)C(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
The InChIKey is VMACLJMPWOGCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-7-3-8(7)6-18(2)14(21)17-12-5-11(16)10(15)4-9(12)13(19)20/h4-5,7-8H,3,6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid?
4,5-difluoro-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid has a molecular weight of 298.29 g/mol, XLogP of 2.78, 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-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63859698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).