3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid

C17H18F3N3O3 — CID 154941107

IUPAC3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid
SMILESNc1ccc(C(F)(F)F)c(-c2ccccc2COCCCNC(=O)O)n1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)13-6-7-14(21)23-15(13)12-5-2-1-4-11(12)10-26-9-3-8-22-16(24)25/h1-2,4-7,22H,3,8-10H2,(H2,21,23)(H,24,25)
InChIKeyCFOGDVWMRBMHPT-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.52
Rot. Bonds7

About 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid

3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid (PubChem CID 154941107) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid.

Molecular Properties

Compound Name3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid
PubChem CID154941107
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid
SMILESNc1ccc(C(F)(F)F)c(-c2ccccc2COCCCNC(=O)O)n1
InChIInChI=1S/C17H18F3N3O3/c18-17(19,20)13-6-7-14(21)23-15(13)12-5-2-1-4-11(12)10-26-9-3-8-22-16(24)25/h1-2,4-7,22H,3,8-10H2,(H2,21,23)(H,24,25)
InChIKeyCFOGDVWMRBMHPT-UHFFFAOYSA-N
XLogP3.52
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid?
The IUPAC name of 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid (CID 154941107) is 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid.
What is the SMILES notation for 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid?
The canonical SMILES for 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid is Nc1ccc(C(F)(F)F)c(-c2ccccc2COCCCNC(=O)O)n1.
What is the InChIKey of 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid?
The InChIKey is CFOGDVWMRBMHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-17(19,20)13-6-7-14(21)23-15(13)12-5-2-1-4-11(12)10-26-9-3-8-22-16(24)25/h1-2,4-7,22H,3,8-10H2,(H2,21,23)(H,24,25).
What are the key properties of 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid?
3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid has a molecular weight of 369.34 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propylcarbamic acid is sourced from PubChem (CID 154941107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).