[3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid

C19H13F3N2O3 — CID 69496628

IUPAC[3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-c2cccc(Oc3nc(F)c(F)cc3F)c2)c1
InChIInChI=1S/C19H13F3N2O3/c20-15-9-16(21)18(24-17(15)22)27-14-6-2-5-13(8-14)12-4-1-3-11(7-12)10-23-19(25)26/h1-9,23H,10H2,(H,25,26)
InChIKeyUGSHVKPUGJKDSJ-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.73
Rot. Bonds5

About [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid

[3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid (PubChem CID 69496628) has the molecular formula C19H13F3N2O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid
PubChem CID69496628
Molecular FormulaC19H13F3N2O3
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name[3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cccc(-c2cccc(Oc3nc(F)c(F)cc3F)c2)c1
InChIInChI=1S/C19H13F3N2O3/c20-15-9-16(21)18(24-17(15)22)27-14-6-2-5-13(8-14)12-4-1-3-11(7-12)10-23-19(25)26/h1-9,23H,10H2,(H,25,26)
InChIKeyUGSHVKPUGJKDSJ-UHFFFAOYSA-N
XLogP4.73
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid
CID 69496899
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
CID 45485647
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496730
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-phenylpropanoic acid
CID 69496207
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid
CID 69496811
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid
CID 69496470
methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
CID 69496267
1-[2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)phenyl]ethanone
CID 69496500
[3-(furan-3-yl)phenyl]methylcarbamic acid
CID 86653352
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496717
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(ethylcarbamoyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
CID 69496833
2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496301

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid (CID 69496628) is [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid is O=C(O)NCc1cccc(-c2cccc(Oc3nc(F)c(F)cc3F)c2)c1.
What is the InChIKey of [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid?
The InChIKey is UGSHVKPUGJKDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3/c20-15-9-16(21)18(24-17(15)22)27-14-6-2-5-13(8-14)12-4-1-3-11(7-12)10-23-19(25)26/h1-9,23H,10H2,(H,25,26).
What are the key properties of [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid?
[3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid has a molecular weight of 374.32 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 69496628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).