3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid

C25H27FN2O3 — CID 139943222

IUPAC3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCCCCNc2ccccn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3/c26-22-10-8-20(9-11-22)21(18-25(29)30)17-19-6-12-23(13-7-19)31-16-4-3-15-28-24-5-1-2-14-27-24/h1-2,5-14,21H,3-4,15-18H2,(H,27,28)(H,29,30)
InChIKeyIDUHVOQZJNBZQL-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.29
Rot. Bonds12

About 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid

3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid (PubChem CID 139943222) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
PubChem CID139943222
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
SMILESO=C(O)CC(Cc1ccc(OCCCCNc2ccccn2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O3/c26-22-10-8-20(9-11-22)21(18-25(29)30)17-19-6-12-23(13-7-19)31-16-4-3-15-28-24-5-1-2-14-27-24/h1-2,5-14,21H,3-4,15-18H2,(H,27,28)(H,29,30)
InChIKeyIDUHVOQZJNBZQL-UHFFFAOYSA-N
XLogP5.29
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
CID 70116294
3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11202207
methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
4-[3-methoxy-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3-methylbutanoic acid
CID 142119863
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 22570254
3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11476937
CID 160990970
CID 160990970
azane;3-[5-[3-(pyridin-2-ylamino)propoxy]-1H-indol-2-yl]propanoic acid
CID 66819216
2-benzamido-3-[4-[4-(pyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;hydrochloride
CID 70105562

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid (CID 139943222) is 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid is O=C(O)CC(Cc1ccc(OCCCCNc2ccccn2)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid?
The InChIKey is IDUHVOQZJNBZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c26-22-10-8-20(9-11-22)21(18-25(29)30)17-19-6-12-23(13-7-19)31-16-4-3-15-28-24-5-1-2-14-27-24/h1-2,5-14,21H,3-4,15-18H2,(H,27,28)(H,29,30).
What are the key properties of 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid?
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid has a molecular weight of 422.50 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid is sourced from PubChem (CID 139943222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).