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

C25H25ClFNO3 — CID 11495924

IUPAC2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(F)cc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H25ClFNO3/c26-22-4-1-17(19-3-2-18(27)9-20(19)24(30)31)8-21(22)23(29)28-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2,(H,28,29)(H,30,31)
InChIKeyFKRMHMFRGOCKPA-UHFFFAOYSA-N
MW441.93 g/mol
LogP5.79
Rot. Bonds5

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

2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid (PubChem CID 11495924) has the molecular formula C25H25ClFNO3 and a molecular weight of 441.93 g/mol. Its IUPAC name is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid
PubChem CID11495924
Molecular FormulaC25H25ClFNO3
Molecular Weight441.93 g/mol
Exact Mass441.15
IUPAC Name2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(F)cc2C(=O)O)ccc1Cl
InChIInChI=1S/C25H25ClFNO3/c26-22-4-1-17(19-3-2-18(27)9-20(19)24(30)31)8-21(22)23(29)28-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2,(H,28,29)(H,30,31)
InChIKeyFKRMHMFRGOCKPA-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

Analyze 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'-Chloro-3'-[[[(1-hydroxycycloheptyl)methyl]amino]carbonyl]-[1,1'-biphenyl]-2-carboxylic acid
CID 11531460
4'-Chloro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-4-carboxylic acid
CID 11690372
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzamide
CID 21107383
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-7-methyl-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145951938
2-chloro-4-fluoro-N-(3-hydroxy-3-(naphthalen-1-yl)propyl)benzamide
CID 71787933
3-[1-(2-Chloro-6-fluorobenzoyl)piperidin-3-YL]benzoic acid
CID 72892973
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
4'-Chloro-4,5-difluoro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-2-carboxylic acid
CID 11525435

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid (CID 11495924) is 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(F)cc2C(=O)O)ccc1Cl.
What is the InChIKey of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid?
The InChIKey is FKRMHMFRGOCKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFNO3/c26-22-4-1-17(19-3-2-18(27)9-20(19)24(30)31)8-21(22)23(29)28-13-25-10-14-5-15(11-25)7-16(6-14)12-25/h1-4,8-9,14-16H,5-7,10-13H2,(H,28,29)(H,30,31).
What are the key properties of 2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-fluorobenzoic acid?
2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-5-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]-5-fluorobenzoic acid is sourced from PubChem (CID 11495924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).