2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide

C20H21F3N4O3 — CID 170417941

IUPAC2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide
SMILESC/N=C(\C(=O)NC1(CO)CC1)c1cc(OCc2cccnc2C(F)(F)F)ccc1N
InChIInChI=1S/C20H21F3N4O3/c1-25-16(18(29)27-19(11-28)6-7-19)14-9-13(4-5-15(14)24)30-10-12-3-2-8-26-17(12)20(21,22)23/h2-5,8-9,28H,6-7,10-11,24H2,1H3,(H,27,29)/b25-16-
InChIKeyVELOVSPJAZDPQZ-XYGWBWBKSA-N
MW422.41 g/mol
LogP2.32
Rot. Bonds7

About 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide

2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide (PubChem CID 170417941) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide
PubChem CID170417941
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide
SMILESC/N=C(\C(=O)NC1(CO)CC1)c1cc(OCc2cccnc2C(F)(F)F)ccc1N
InChIInChI=1S/C20H21F3N4O3/c1-25-16(18(29)27-19(11-28)6-7-19)14-9-13(4-5-15(14)24)30-10-12-3-2-8-26-17(12)20(21,22)23/h2-5,8-9,28H,6-7,10-11,24H2,1H3,(H,27,29)/b25-16-
InChIKeyVELOVSPJAZDPQZ-XYGWBWBKSA-N
XLogP2.32
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide?
The IUPAC name of 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide (CID 170417941) is 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide?
The canonical SMILES for 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide is C/N=C(\C(=O)NC1(CO)CC1)c1cc(OCc2cccnc2C(F)(F)F)ccc1N.
What is the InChIKey of 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide?
The InChIKey is VELOVSPJAZDPQZ-XYGWBWBKSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-25-16(18(29)27-19(11-28)6-7-19)14-9-13(4-5-15(14)24)30-10-12-3-2-8-26-17(12)20(21,22)23/h2-5,8-9,28H,6-7,10-11,24H2,1H3,(H,27,29)/b25-16-.
What are the key properties of 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide?
2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide has a molecular weight of 422.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[[2-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]-N-[1-(hydroxymethyl)cyclopropyl]-2-methyliminoacetamide is sourced from PubChem (CID 170417941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).