4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide

C20H23F3N4O3 — CID 144713515

IUPAC4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N4O3/c1-19(29,20(21,22)23)12-4-6-13(7-5-12)27-17(24)16-15(8-9-25-18(16)28)26-14-3-2-10-30-11-14/h4-9,14,29H,2-3,10-11H2,1H3,(H2,24,27)(H2,25,26,28)/t14-,19?/m1/s1
InChIKeyFMENFXLAANWUKH-MJTSIZKDSA-N
MW424.42 g/mol
LogP2.77
Rot. Bonds5

About 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide

4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713515) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144713515
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide
SMILESCC(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N4O3/c1-19(29,20(21,22)23)12-4-6-13(7-5-12)27-17(24)16-15(8-9-25-18(16)28)26-14-3-2-10-30-11-14/h4-9,14,29H,2-3,10-11H2,1H3,(H2,24,27)(H2,25,26,28)/t14-,19?/m1/s1
InChIKeyFMENFXLAANWUKH-MJTSIZKDSA-N
XLogP2.77
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide (CID 144713515) is 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide is CC(O)(c1ccc(/N=C(\N)c2c(N[C@@H]3CCCOC3)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is FMENFXLAANWUKH-MJTSIZKDSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-19(29,20(21,22)23)12-4-6-13(7-5-12)27-17(24)16-15(8-9-25-18(16)28)26-14-3-2-10-30-11-14/h4-9,14,29H,2-3,10-11H2,1H3,(H2,24,27)(H2,25,26,28)/t14-,19?/m1/s1.
What are the key properties of 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide?
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 424.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).