2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid

C25H24ClF2NO3 — CID 11525435

IUPAC2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cc(F)c(F)cc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H24ClF2NO3/c26-20-2-1-16(17-7-21(27)22(28)8-18(17)24(31)32)6-19(20)23(30)29-12-25-9-13-3-14(10-25)5-15(4-13)11-25/h1-2,6-8,13-15H,3-5,9-12H2,(H,29,30)(H,31,32)
InChIKeyKPVMREXEHDPUIJ-UHFFFAOYSA-N
MW459.92 g/mol
LogP5.93
Rot. Bonds5

About 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid

2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid (PubChem CID 11525435) has the molecular formula C25H24ClF2NO3 and a molecular weight of 459.92 g/mol. Its IUPAC name is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid
PubChem CID11525435
Molecular FormulaC25H24ClF2NO3
Molecular Weight459.92 g/mol
Exact Mass459.14
IUPAC Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cc(F)c(F)cc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H24ClF2NO3/c26-20-2-1-16(17-7-21(27)22(28)8-18(17)24(31)32)6-19(20)23(30)29-12-25-9-13-3-14(10-25)5-15(4-13)11-25/h1-2,6-8,13-15H,3-5,9-12H2,(H,29,30)(H,31,32)
InChIKeyKPVMREXEHDPUIJ-UHFFFAOYSA-N
XLogP5.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid (CID 11525435) is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2cc(F)c(F)cc2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid?
The InChIKey is KPVMREXEHDPUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2NO3/c26-20-2-1-16(17-7-21(27)22(28)8-18(17)24(31)32)6-19(20)23(30)29-12-25-9-13-3-14(10-25)5-15(4-13)11-25/h1-2,6-8,13-15H,3-5,9-12H2,(H,29,30)(H,31,32).
What are the key properties of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid?
2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid has a molecular weight of 459.92 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 11525435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).