2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid

C25H25ClFNO3 — CID 11546711

IUPAC2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2c(F)cccc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H25ClFNO3/c26-20-5-4-17(22-18(24(30)31)2-1-3-21(22)27)9-19(20)23(29)28-13-25-10-14-6-15(11-25)8-16(7-14)12-25/h1-5,9,14-16H,6-8,10-13H2,(H,28,29)(H,30,31)
InChIKeyYIUHNTKCZKWPCZ-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.79
Rot. Bonds5

About 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid

2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid (PubChem CID 11546711) has the molecular formula C25H25ClFNO3 and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid
PubChem CID11546711
Molecular FormulaC25H25ClFNO3
Molecular Weight441.93 g/mol
Exact Mass441.15
IUPAC Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2c(F)cccc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H25ClFNO3/c26-20-5-4-17(22-18(24(30)31)2-1-3-21(22)27)9-19(20)23(29)28-13-25-10-14-6-15(11-25)8-16(7-14)12-25/h1-5,9,14-16H,6-8,10-13H2,(H,28,29)(H,30,31)
InChIKeyYIUHNTKCZKWPCZ-UHFFFAOYSA-N
XLogP5.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.93
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide
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4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
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4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
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CID 71787933
3-[1-(2-Chloro-6-fluorobenzoyl)piperidin-3-YL]benzoic acid
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N-[(S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]2-chloro-4-fluorobenzamide
CID 95379393
2-[3-[4-(2-Chloro-4-fluorobenzoyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropyl]-4,6-dimethylbenzoic acid
CID 6734950
2-[3-(1-Adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid (CID 11546711) is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2c(F)cccc2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid?
The InChIKey is YIUHNTKCZKWPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO3/c26-20-5-4-17(22-18(24(30)31)2-1-3-21(22)27)9-19(20)23(29)28-13-25-10-14-6-15(11-25)8-16(7-14)12-25/h1-5,9,14-16H,6-8,10-13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid?
2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-3-fluorobenzoic acid has a molecular weight of 441.93 g/mol, XLogP of 5.79, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 11546711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).