[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate

C25H23F3N2O4 — CID 87797398

IUPAC[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cc1ccccc1Cc1cccc(OCCCNc2ccccn2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)24(32)34-23(31)17-20-9-2-1-8-19(20)15-18-7-5-10-21(16-18)33-14-6-13-30-22-11-3-4-12-29-22/h1-5,7-12,16H,6,13-15,17H2,(H,29,30)
InChIKeySJNSPKOZDLRJHM-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.73
Rot. Bonds10

About [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate

[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87797398) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87797398
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(Cc1ccccc1Cc1cccc(OCCCNc2ccccn2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C25H23F3N2O4/c26-25(27,28)24(32)34-23(31)17-20-9-2-1-8-19(20)15-18-7-5-10-21(16-18)33-14-6-13-30-22-11-3-4-12-29-22/h1-5,7-12,16H,6,13-15,17H2,(H,29,30)
InChIKeySJNSPKOZDLRJHM-UHFFFAOYSA-N
XLogP4.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-phenyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoate
CID 87664958
2-(pyridin-2-ylamino)ethyl 2-phenylacetate
CID 58460517
(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11489005
(2,2,2-trifluoroacetyl) 3-methyl-4-[3-[3-[(pyridin-2-ylamino)methyl]phenyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 87901990
(2,2,2-trifluoroacetyl) 3-[[(2S)-3-benzylsulfanyl-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoate
CID 87663480
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
(2,2,2-trifluoroacetyl) (2S)-2-[[(2S)-3-methyl-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoate
CID 139998679
(4R)-5-oxo-5-[[3-oxo-1-(4-phenylphenyl)-3-(2,2,2-trifluoroacetyl)oxypropyl]amino]-4-[4-(pyridin-2-ylamino)butanoylamino]pentanoic acid
CID 87664110
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-phenyl-2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 87663122
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]propanoate
CID 87664132

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate (CID 87797398) is [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate is O=C(Cc1ccccc1Cc1cccc(OCCCNc2ccccn2)c1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is SJNSPKOZDLRJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c26-25(27,28)24(32)34-23(31)17-20-9-2-1-8-19(20)15-18-7-5-10-21(16-18)33-14-6-13-30-22-11-3-4-12-29-22/h1-5,7-12,16H,6,13-15,17H2,(H,29,30).
What are the key properties of [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate?
[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 472.46 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87797398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).