3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C22H18ClF3N4O2 — CID 58674309

IUPAC3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILES[H]/N=C(\N)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H18ClF3N4O2/c23-18-6-5-14(11-17(18)22(24,25)26)30-20(31)7-4-13-2-1-3-15(10-13)32-16-8-9-29-19(12-16)21(27)28/h1-3,5-6,8-12H,4,7H2,(H3,27,28)(H,30,31)
InChIKeyJOAFCJWAIZTHQG-UHFFFAOYSA-N
MW462.86 g/mol
LogP5.40
Rot. Bonds7

About 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58674309) has the molecular formula C22H18ClF3N4O2 and a molecular weight of 462.86 g/mol. Its IUPAC name is 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID58674309
Molecular FormulaC22H18ClF3N4O2
Molecular Weight462.86 g/mol
Exact Mass462.11
IUPAC Name3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILES[H]/N=C(\N)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIInChI=1S/C22H18ClF3N4O2/c23-18-6-5-14(11-17(18)22(24,25)26)30-20(31)7-4-13-2-1-3-15(10-13)32-16-8-9-29-19(12-16)21(27)28/h1-3,5-6,8-12H,4,7H2,(H3,27,28)(H,30,31)
InChIKeyJOAFCJWAIZTHQG-UHFFFAOYSA-N
XLogP5.40
TPSA101.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(N'-diazenylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 171927080
3-[3-[(2-amino-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674525
ethyl 4-[[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]pyridine-2-carbonyl]amino]butanoate
CID 11505171
3-[3-[[2-[(1-aminoethylideneamino)methyl]-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 58674463
[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]methylcarbamic acid
CID 68683053
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(2-methyl-2-oxidohydrazinyl)-4-pyridinyl]oxy]phenyl]propanamide
CID 163922153
4-[2-chloro-4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 58674310
4-[3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]phenoxy]pyridine-2-carboxamide
CID 11683382
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[2-(5-formyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]phenyl]propanamide
CID 58674620
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58674628
3-[4-[[2-(aminomethyl)-4-pyridinyl]oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]propanamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(3-ethylphenoxy)phenyl]propanamide
CID 161401110
4-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)pyridine-2-carboxamide
CID 58674582

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 58674309) is 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is [H]/N=C(\N)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1.
What is the InChIKey of 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JOAFCJWAIZTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O2/c23-18-6-5-14(11-17(18)22(24,25)26)30-20(31)7-4-13-2-1-3-15(10-13)32-16-8-9-29-19(12-16)21(27)28/h1-3,5-6,8-12H,4,7H2,(H3,27,28)(H,30,31).
What are the key properties of 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 462.86 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58674309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).