3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid

C19H18FNO3 — CID 166317989

IUPAC3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CNC(=O)C3CC(F)C3)c2)c1
InChIInChI=1S/C19H18FNO3/c20-17-9-16(10-17)18(22)21-11-12-3-1-4-13(7-12)14-5-2-6-15(8-14)19(23)24/h1-8,16-17H,9-11H2,(H,21,22)(H,23,24)
InChIKeyTVCNGHGBFABUTL-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.42
Rot. Bonds5

About 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid

3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid (PubChem CID 166317989) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid
PubChem CID166317989
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(CNC(=O)C3CC(F)C3)c2)c1
InChIInChI=1S/C19H18FNO3/c20-17-9-16(10-17)18(22)21-11-12-3-1-4-13(7-12)14-5-2-6-15(8-14)19(23)24/h1-8,16-17H,9-11H2,(H,21,22)(H,23,24)
InChIKeyTVCNGHGBFABUTL-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-3-fluorocyclopentane-1-carboxamide
CID 118342893
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[[[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]amino]methyl]benzoic acid
CID 99849409
3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
CID 129435040
cis-(1R,3S)-3-amino-N-[(3-phenylphenyl)methyl]cyclohexane-1-carboxamide
CID 74246620
cis-(1R,3S)-3-[(3-thiophen-3-ylphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 167759494
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
N-[[3-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]cyclopentanecarboxamide
CID 129157432
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
N-[[3-[(cyclopent-3-ene-1-carbonylamino)methyl]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 75437000
3-[[[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]methyl]benzoic acid
CID 125148562

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid (CID 166317989) is 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(CNC(=O)C3CC(F)C3)c2)c1.
What is the InChIKey of 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is TVCNGHGBFABUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-17-9-16(10-17)18(22)21-11-12-3-1-4-13(7-12)14-5-2-6-15(8-14)19(23)24/h1-8,16-17H,9-11H2,(H,21,22)(H,23,24).
What are the key properties of 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid?
3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3-fluorocyclobutanecarbonyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 166317989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).