4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid

C13H15ClF3N3O4 — CID 122003521

IUPAC4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N3O4/c14-9-6-8(13(15,16)17)7-20-11(9)24-5-4-19-12(23)18-3-1-2-10(21)22/h6-7H,1-5H2,(H,21,22)(H2,18,19,23)
InChIKeyDRHYTQLTQQAGOE-UHFFFAOYSA-N
MW369.73 g/mol
LogP2.30
Rot. Bonds8

About 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid (PubChem CID 122003521) has the molecular formula C13H15ClF3N3O4 and a molecular weight of 369.73 g/mol. Its IUPAC name is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
PubChem CID122003521
Molecular FormulaC13H15ClF3N3O4
Molecular Weight369.73 g/mol
Exact Mass369.07
IUPAC Name4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H15ClF3N3O4/c14-9-6-8(13(15,16)17)7-20-11(9)24-5-4-19-12(23)18-3-1-2-10(21)22/h6-7H,1-5H2,(H,21,22)(H2,18,19,23)
InChIKeyDRHYTQLTQQAGOE-UHFFFAOYSA-N
XLogP2.30
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
tert-butyl N-[2-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]-2-oxoethyl]carbamate
CID 71909048
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethylamino)acetamide
CID 119893774
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005
4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid
CID 122022871
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122003524
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]cyclohexane-1-carboxamide
CID 119893760

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid (CID 122003521) is 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid is O=C(O)CCCNC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid?
The InChIKey is DRHYTQLTQQAGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O4/c14-9-6-8(13(15,16)17)7-20-11(9)24-5-4-19-12(23)18-3-1-2-10(21)22/h6-7H,1-5H2,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid?
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid has a molecular weight of 369.73 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122003521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).