4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid

C22H18F3N3O4 — CID 155808387

IUPAC4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O4/c1-32-18-7-6-15(20(29)27-12-13-2-4-14(5-3-13)21(30)31)10-17(18)28-16-8-9-26-19(11-16)22(23,24)25/h2-11H,12H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyLYOUHLIYBUDXTI-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.48
Rot. Bonds7

About 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid

4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid (PubChem CID 155808387) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid
PubChem CID155808387
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1Nc1ccnc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O4/c1-32-18-7-6-15(20(29)27-12-13-2-4-14(5-3-13)21(30)31)10-17(18)28-16-8-9-26-19(11-16)22(23,24)25/h2-11H,12H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyLYOUHLIYBUDXTI-UHFFFAOYSA-N
XLogP4.48
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-Methoxy-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 3162138
2-[5-[2-(3-Methoxyphenyl)ethanoylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid
CID 135567042
(S)-4-(((3-Fluoro-4-(trifluoromethoxy)phenyl)(3-fluoropyridin-2-yl)methyl)carbamoyl)benzoic Acid
CID 71144095
N-(2-hydroxy-5-methoxyphenyl)-4-[(pyridin-4-ylamino)methyl]benzamide
CID 25218553
N-(4-methoxybiphenyl-3-yl)isonicotinamide
CID 23723087
4-(3-fluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-4-oxo-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
CID 44536289
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
CID 44536293
N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
CID 44536323
N-(3,5-dimethylphenyl)-2-(4-(trifluoromethoxy)phenyl)isonicotinamide
CID 52949417
(2S)-3-methyl-2-[[4-[5-[[2-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]benzoyl]amino]butanoic acid
CID 56678757
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195142
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195144

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid (CID 155808387) is 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid is COc1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1Nc1ccnc(C(F)(F)F)c1.
What is the InChIKey of 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid?
The InChIKey is LYOUHLIYBUDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c1-32-18-7-6-15(20(29)27-12-13-2-4-14(5-3-13)21(30)31)10-17(18)28-16-8-9-26-19(11-16)22(23,24)25/h2-11H,12H2,1H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid?
4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid has a molecular weight of 445.40 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-methoxy-3-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 155808387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).